diff --git a/.dvc/config b/.dvc/config index 101b0ed..0c7e91f 100644 --- a/.dvc/config +++ b/.dvc/config @@ -1,8 +1,7 @@ [core] remote = origin ['remote "origin"'] - url = s3://dvc/IPS-DMSO - endpointurl = https://minio.pythonf.net - access_key_id = DMSOgzb6NSeJZRIb - secret_access_key = qSZqFqYtR98hs1nS8avAZZ9xDHrNWD3z - + url = s3://public/paper/dmso2023/ + endpointurl = https://minio.icp.uni-stuttgart.de + access_key_id = public_eip8waishae6ies + secret_access_key = OoCiedah9aw9Pui8mie7phahlatie7oi diff --git a/.gitignore b/.gitignore index 5a462b8..eb90618 100644 --- a/.gitignore +++ b/.gitignore @@ -162,4 +162,5 @@ cython_debug/ /dftd3.dat /GTH_POTENTIALS slurm-* -mdsuite/ \ No newline at end of file +mdsuite/ +/data diff --git a/config/mace.yaml b/config/mace.yaml new file mode 100644 index 0000000..28d44ef --- /dev/null +++ b/config/mace.yaml @@ -0,0 +1,36 @@ +max_num_epochs: 1200 +default_dtype: float32 + + +E0s: average +batch_size: 4 + +# hidden_irreps: 128x0e + 128x1o +# num_channels + maxL = hidden_irreps +num_channels: 64 +max_L: 2 +correlation: 3 +r_max: 5.0 +forces_weight: 100 +stress_weight: 1.0 + +clip_grad: 1.0 + +# exponential moving average +ema: true +ema_decay: 0.99 + +swa: true +start_swa: 600 + +# early stopping patience with eval 2 -> 100 epochs +# if patience, swa starts automatically +patience: 20 + +valid_batch_size: 6 +eval_interval: 1 + +num_cutoff_basis: 5 +num_interactions: 2 +num_radial_basis: 8 +seed: 42 diff --git a/data.dvc b/data.dvc new file mode 100644 index 0000000..b2f5b0d --- /dev/null +++ b/data.dvc @@ -0,0 +1,6 @@ +outs: +- md5: 3aa12bf307cc28e7f98aa6907ab7be2f.dir + size: 481107836 + nfiles: 1 + hash: md5 + path: data diff --git a/dvc.lock b/dvc.lock index d1acf46..8902e7e 100644 --- a/dvc.lock +++ b/dvc.lock @@ -10262,346 +10262,290 @@ stages: md5: 9ffafdbcab2c5aea9b5712e3144dd2fc size: 48 final_MLModel: - cmd: zntrack run ipsuite.nodes.Apax --name final_MLModel + cmd: zntrack run ipsuite.nodes.MACE --name final_MLModel deps: - - path: nodes/AL2_2/ASEGeoOpt_2/model_outs + - path: nodes/AL2_2/ASEGeoOpt_1/model_outs hash: md5 md5: 5ddf8461fd848d8a88d5e3b064e76cf8.dir size: 42933084 nfiles: 5 - - path: nodes/AL2_2/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_2/ASEGeoOpt_1/node-meta.json hash: md5 md5: 85ca0ced1b6e8ab1a261d43797c4e31c size: 48 - - path: nodes/AL2_2/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: ef83de8711c6826953dcd9b45ef3e4af size: 106432 - - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint/atoms.h5 hash: md5 md5: 8a9eaa4ecb007e41a73c8c08f1377a00 size: 320320 - - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_2/CP2KSinglePoint/cp2k hash: md5 md5: 7dab029dc9863e30e1118c66c34c60f0.dir size: 22220426 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint/node-meta.json hash: md5 md5: 6071815651be74768ab42092c50c57dc size: 48 - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection/node-meta.json hash: md5 md5: 17ba7514238f81f423c5640c92d92e08 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection/selected_configurations.json hash: md5 - md5: 6fe89718f833fae1278603926f8d607c - size: 3469 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + md5: c9f2ec6db362846efc98e45e47493388 + size: 3449 + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/ASEGeoOpt_2/model_outs + - path: nodes/AL2_3/ASEGeoOpt_1/model_outs hash: md5 md5: 80e03660265d24cca5efdce7ee351723.dir size: 42932835 nfiles: 5 - - path: nodes/AL2_3/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_3/ASEGeoOpt_1/node-meta.json hash: md5 md5: e539cfd6de6ebbe41fa0df64fdafba17 size: 48 - - path: nodes/AL2_3/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 99b8f988019f358225f5e76734878bdc size: 106432 - - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint/atoms.h5 hash: md5 md5: a418a439b34e1b02683a3db1012cf550 size: 656216 - - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_3/CP2KSinglePoint/cp2k hash: md5 md5: 845b47360d2fd4129f97753825d748fc.dir size: 23113842 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint/node-meta.json hash: md5 md5: 2f999355d415f5b584f132c6d9cd52a2 size: 48 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/model_outs + - path: nodes/AL2_4/ASEGeoOpt_1/model_outs hash: md5 md5: 51fff2dc65d086138494ff4ddba57044.dir size: 42933005 nfiles: 5 - - path: nodes/AL2_4/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_4/ASEGeoOpt_1/node-meta.json hash: md5 md5: d5f00ec96ce714b3fc9addd00e005d6e size: 48 - - path: nodes/AL2_4/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: 6b89ac732be754fd5deacad078d2202c size: 106432 - - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint/atoms.h5 hash: md5 md5: 9fd96127515ee2dfba069096bce96bda size: 656216 - - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_4/CP2KSinglePoint/cp2k hash: md5 md5: 45d8baaeb5278582a64fe2bd2cccfa1e.dir size: 23141995 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint/node-meta.json hash: md5 md5: 400afbef25173eb3c9964f8a5af11dd6 size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/model_outs + - path: nodes/AL2_5/ASEGeoOpt_1/model_outs hash: md5 md5: f5fb797183a0cfd3e3d0d2b63e248c42.dir size: 42928374 nfiles: 5 - - path: nodes/AL2_5/ASEGeoOpt_2/node-meta.json + - path: nodes/AL2_5/ASEGeoOpt_1/node-meta.json hash: md5 md5: e4c3eb82d0437e73051ee8742c6afdca size: 48 - - path: nodes/AL2_5/ASEGeoOpt_2/trajectory.h5 + - path: nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 hash: md5 md5: d5ac6e11c149a6788591c20f928cb95a size: 106432 - - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint/atoms.h5 hash: md5 md5: 0359ec43bad975ee7dc19092b959c81c size: 656216 - - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k + - path: nodes/AL2_5/CP2KSinglePoint/cp2k hash: md5 md5: adb7013fc666d59185a6f60c5634674a.dir size: 23113599 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint/node-meta.json hash: md5 md5: 3896fe52c15abe346b49ff23f1bd7ab4 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 params: params.yaml: final_MLModel: - jax_enable_x64: true use_energy: true use_forces: true use_stresses: false - config/apax_final.yaml: - data: - batch_size: 8 - scale_method: per_element_force_rms_scale - shift_method: per_element_regression_shift - shift_options: - energy_regularisation: 1.0 - valid_batch_size: 100 - loss: - - name: energy - - name: forces - weight: 4.0 - - name: stress - weight: 0.2 - metrics: - - name: energy - reductions: - - mae - - name: forces - reductions: - - mae - - name: stress - reductions: - - mae - model: - n_basis: 7 - n_radial: 5 - nn: - - 512 - - 512 - r_max: 5.5 - r_min: 0.7 - b_init: zeros - emb_init: uniform - calc_stress: true - use_zbl: true - descriptor_dtype: fp32 - readout_dtype: fp32 - scale_shift_dtype: fp32 - n_epochs: 2048 - optimizer: - opt_name: adam - emb_lr: 0.01 - nn_lr: 0.005 - scale_lr: 0.001 - shift_lr: 0.05 - zbl_lr: 0.001 - seed: 5 - outs: - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv - hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json - hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + config/mace.yaml: + E0s: average + batch_size: 4 + clip_grad: 1.0 + correlation: 3 + default_dtype: float32 + ema: true + ema_decay: 0.99 + eval_interval: 1 + forces_weight: 100 + max_L: 2 + max_num_epochs: 1200 + num_channels: 64 + num_cutoff_basis: 5 + num_interactions: 2 + num_radial_basis: 8 + patience: 20 + r_max: 5.0 + seed: 42 + start_swa: 600 + stress_weight: 1.0 + swa: true + valid_batch_size: 6 + outs: + - path: nodes/final/MLModel/model + hash: md5 + md5: 2b8ca26c0890763f67a63b7f9b1ba583.dir + size: 71920865 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 870595ab435924cdf81c98f0c37baf37 size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: e0e7d54fc22607d2c0c34bd04d8a8fe3 + size: 51368 final_BoxScale: cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale deps: - - path: nodes/final/BoxScale_mapping/node-meta.json + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 9ffafdbcab2c5aea9b5712e3144dd2fc - size: 48 - - path: nodes/final/MLModel/apax_model + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + md5: 336193404ed866dfebe5a4c56f8ef2f8 + size: 48 + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/final/MLModel/model hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 2b8ca26c0890763f67a63b7f9b1ba583.dir + size: 71920865 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 870595ab435924cdf81c98f0c37baf37 size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz - hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 - size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz - hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb + md5: 64202d4a3d596e7f43e8167ea0c37013 size: 5762003 - - path: nodes/volume_scan/ASEMD/metrics_dict.csv + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 84d946abeae8d6397139cd9fca245913 - size: 10527 - - path: nodes/volume_scan/ASEMD/model - hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/volume_scan/ASEMD/node-meta.json - hash: md5 - md5: 02523d5bf4b9e243cccec0f905c6bd37 - size: 48 - - path: nodes/volume_scan/ASEMD/steps_before_stopping.json - hash: md5 - md5: 6bb61e3b7bce0931da574d19d1d82c88 - size: 2 - - path: nodes/volume_scan/ASEMD/trajectory.h5 - hash: md5 - md5: d89e91d7c8372f173b0297fb5e2d6cf2 - size: 10251752 - - path: nodes/volume_scan/ASEMD/velocities_cache.json + md5: 4deac4e2bc7b049de5daebdb315ccfda + size: 18864393 + - path: nodes/final/MLModel/training.csv hash: md5 - md5: 899fb4c51d0d5a1f6794680c0815d7e9 - size: 6 + md5: e0e7d54fc22607d2c0c34bd04d8a8fe3 + size: 51368 params: params.yaml: final_BoxScale: data_id: -1 - num: 50 + num: 100 start: 0.9 - stop: 1.7 + stop: 2.0 + final_BoxScale+mapping: + frozen: false outs: - path: nodes/final/BoxScale/atoms.h5 hash: md5 - md5: 289cab053a5a9eb72e55eba6c44f577c - size: 1633472 + md5: 524d51cca676d927afcca35060d384d5 + size: 2199840 - path: nodes/final/BoxScale/energies.csv hash: md5 - md5: 114ef29364c2dd3fe8082ff3a75ba991 - size: 2022 + md5: b8d2c691aea598e212035eb487864854 + size: 3529 - path: nodes/final/BoxScale/energy.png hash: md5 - md5: 1310c235e90d99ad67ad4e66bc8668b4 - size: 26394 + md5: 45cfccf4c3247c21eea17326cf597249 + size: 24650 - path: nodes/final/BoxScale/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -10609,218 +10553,210 @@ stages: nfiles: 1 - path: nodes/final/BoxScale/node-meta.json hash: md5 - md5: 0707a8cb404d1e428a12f9a02a666e3e + md5: b70b785c8f61af67268eed9a7e8670e9 size: 48 final_Prediction: cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - - path: nodes/AL2_2/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: e20d91c6694397081f24a41761f45fd5 size: 198176 - - path: nodes/AL2_2/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_2/CP2KSinglePoint_1/cp2k hash: md5 md5: 7b301ecfe32366e09c3211de4ab47c97.dir size: 21896712 nfiles: 3 - - path: nodes/AL2_2/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_2/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 1325e74d56c131396083d3b48a28e860 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/node-meta.json + - path: nodes/AL2_2/ConfigurationSelection_1/node-meta.json hash: md5 md5: 8ec4bc4560aa31731b75be1fd7dd65e7 size: 48 - - path: nodes/AL2_2/ConfigurationSelection_2/selected_configurations.json + - path: nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json hash: md5 - md5: 8d1495b6f77cfc130be96dd5ea945438 + md5: 1955e8698196c9513df86ab86c35659e size: 1391 - - path: nodes/AL2_3/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 80ba392527cfe3c1385c78fc4efe89af size: 198176 - - path: nodes/AL2_3/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_3/CP2KSinglePoint_1/cp2k hash: md5 md5: 05126fff87b8b8f99fc3e270b560a95d.dir size: 21914164 nfiles: 3 - - path: nodes/AL2_3/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_3/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 2c568b8f68427b61e5f2a289bcb719cf size: 48 - - path: nodes/AL2_4/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 7732bf23f0f9ca15d1076073951936c4 size: 198176 - - path: nodes/AL2_4/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_4/CP2KSinglePoint_1/cp2k hash: md5 md5: 4c65d69935debbe96dac3f8c5a1f6300.dir size: 21919434 nfiles: 3 - - path: nodes/AL2_4/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_4/CP2KSinglePoint_1/node-meta.json hash: md5 md5: b74f83f949256661c2035cb04b866077 size: 48 - - path: nodes/AL2_5/CP2KSinglePoint_2/atoms.h5 + - path: nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 hash: md5 md5: 95f0fe27ad8a3e9093ecbc26e9eaec80 size: 198176 - - path: nodes/AL2_5/CP2KSinglePoint_2/cp2k + - path: nodes/AL2_5/CP2KSinglePoint_1/cp2k hash: md5 md5: bceb4565a84f6b7f44f02b78d688ba62.dir size: 21904836 nfiles: 3 - - path: nodes/AL2_5/CP2KSinglePoint_2/node-meta.json + - path: nodes/AL2_5/CP2KSinglePoint_1/node-meta.json hash: md5 md5: 515cfe90c34f5635b71f57ff5b9e179f size: 48 - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + - path: nodes/final/MLModel/model hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json - hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 2b8ca26c0890763f67a63b7f9b1ba583.dir + size: 71920865 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 870595ab435924cdf81c98f0c37baf37 size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: e0e7d54fc22607d2c0c34bd04d8a8fe3 + size: 51368 outs: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: d39277509f57f88d12742518e075c99a + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: fd46ca250686a9bff7f9a01e9d8d9450 size: 48 final_ForceDecomposition: cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: d39277509f57f88d12742518e075c99a + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: fd46ca250686a9bff7f9a01e9d8d9450 size: 48 outs: - path: nodes/final/ForceDecomposition/histogram.png hash: md5 - md5: 040028d00661e8b002251db4be01353c - size: 122751 + md5: cb88d4b60189bfbf9232e1fc3c89037c + size: 124221 - path: nodes/final/ForceDecomposition/node-meta.json hash: md5 - md5: c6a9266fb8760601c6a4e6b66f8552bf + md5: 3cdebc6efee731037822d600d6f60790 size: 48 - path: nodes/final/ForceDecomposition/rot_force.png hash: md5 - md5: 5b4278ca070ad98613d90612b01d204b - size: 55711 + md5: d62e7953f4934a9f8bac3329684058da + size: 55152 - path: nodes/final/ForceDecomposition/rot_forces.json hash: md5 - md5: 6c65883e969a12eb7f993e42e2bc086e - size: 190 + md5: 932a32af3ef07f4411e25144ba082971 + size: 192 - path: nodes/final/ForceDecomposition/trans_force.png hash: md5 - md5: b51a465bdf5e6f913eb5d3e980ca0aaf - size: 59718 + md5: a6f1610057f67d1ed3c79f3f26e63735 + size: 59278 - path: nodes/final/ForceDecomposition/trans_forces.json hash: md5 - md5: 0e333a7e9cb8d396c15007d8639bdd2d - size: 187 + md5: c5b08381157b3626c197d3d31b40baeb + size: 191 - path: nodes/final/ForceDecomposition/vib_force.png hash: md5 - md5: 642792745bde3b3a8ca74b8ea8e6b295 - size: 87892 + md5: 2b7651804295dd1960c2f9c430badfce + size: 85023 - path: nodes/final/ForceDecomposition/vib_forces.json hash: md5 - md5: cd5f907142af6f5272428a4617fcbc4c + md5: 7f0b0d23a301a407ec56e37f1024f170 size: 190 - path: nodes/final/ForceDecomposition/wasserstein_distance.json hash: md5 - md5: b1e514c79a2ce873f85705818c7d36f5 - size: 552 + md5: edc1b68b92ee50f8383005a4dd22ef60 + size: 553 final_PredictionMetrics: cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics deps: - path: nodes/final/Prediction/atoms.h5 hash: md5 - md5: 65d84050532b87f9970dcedbf3909037 - size: 2364688 + md5: d39277509f57f88d12742518e075c99a + size: 2370680 - path: nodes/final/Prediction/node-meta.json hash: md5 - md5: 3600dd252dcbac4747427b1962ad98b9 + md5: fd46ca250686a9bff7f9a01e9d8d9450 size: 48 outs: - path: nodes/final/PredictionMetrics/deviat_stress.json hash: md5 - md5: 77afdac9259ae17a1c7ff253838257db - size: 210 + md5: 5a9accc3aef31150004a042519b97c5c + size: 209 - path: nodes/final/PredictionMetrics/energy.json hash: md5 - md5: 25c0cde951b3ccbb0eec7db6d8548af0 - size: 189 + md5: 03a0c5360efd9f240076a7ae242439fb + size: 197 - path: nodes/final/PredictionMetrics/energy_df.csv hash: md5 - md5: 63f8c10bfbe5e0e654d44e1f77602245 - size: 4492 + md5: ba740ab3f4261e52c8f679258abc5448 + size: 4478 - path: nodes/final/PredictionMetrics/forces.json hash: md5 - md5: c31badbc8e7f4e839cdbf7b4f750d6e4 - size: 191 + md5: 9387d7555ce230e43624b2a596561a06 + size: 190 - path: nodes/final/PredictionMetrics/forces_df.csv hash: md5 - md5: a9b3da9bcf7d8b6e97f2d69f8290b2bc + md5: b82048586c81717a2b9726542664911a size: 5998487 - path: nodes/final/PredictionMetrics/hydro_stress.json hash: md5 - md5: e4043b7e695bb1041cef69bb8eda781d - size: 206 + md5: 1dc28e6cc22222d8a6ff7cc082fdc13c + size: 208 - path: nodes/final/PredictionMetrics/node-meta.json hash: md5 - md5: 7c861115cec3d0f038ebacff81e7095d + md5: 7c87ef370c4cf8aa13faff5ffb2d2fdd size: 48 - path: nodes/final/PredictionMetrics/plots hash: md5 - md5: 0a790eb2c319a87c116c88ac80691127.dir - size: 328653 + md5: 8522c83f170140306f8c44624458d6c5.dir + size: 310441 nfiles: 5 - path: nodes/final/PredictionMetrics/stress.json hash: md5 - md5: f88dabe00ea515610c04d9f081ea5432 - size: 207 + md5: c343d5c629177367276179c08338351d + size: 210 - path: nodes/final/PredictionMetrics/stress_deviatoric_df.csv hash: md5 - md5: d59640d58210bd8385d2eabd225b34e3 - size: 44359 + md5: d91ab7c8d6500ae89b7ece4e9caac9c4 + size: 44313 - path: nodes/final/PredictionMetrics/stress_df.csv hash: md5 - md5: 64d6be4eb3850b8dcc5455f87e88b3c5 - size: 43315 + md5: 4fe8e6039b49d20c15224fc959d18b33 + size: 43237 - path: nodes/final/PredictionMetrics/stress_hydrostatic_df.csv hash: md5 - md5: 09774f25e65fce122d04c7321fd7e692 - size: 4872 + md5: e36e80be784b1018cb35bebf33ef8e96 + size: 4864 bootstrap_1_ASEMD_checker_list_0: cmd: zntrack run ipsuite.nodes.ThresholdCheck --name bootstrap_1_ASEMD_checker_list_0 --meta-only @@ -24865,73 +24801,62 @@ stages: deployment_ASEMD: cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - - path: nodes/deployment/ASEGeoOpt_1/model_outs - hash: md5 - md5: 64586897446153f477c052dd0e2579ad.dir - size: 11 - nfiles: 1 - - path: nodes/deployment/ASEGeoOpt_1/node-meta.json - hash: md5 - md5: 54dd4504d292044119e2c79c406e733a - size: 48 - - path: nodes/deployment/ASEGeoOpt_1/trajectory.h5 - hash: md5 - md5: e4085d4154e8332a3b657f797db78084 - size: 320328320 - - path: nodes/deployment/ASEMD_modifier_0/node-meta.json + - path: nodes/ASEGeoOpt/model_outs hash: md5 - md5: 7264caa634a50f37def33182dcffd544 - size: 48 - - path: nodes/deployment/ASEMD_thermostat/node-meta.json + md5: 55a17d4cf10898236beac4f2d757f2b4.dir + size: 89601466 + nfiles: 7 + - path: nodes/ASEGeoOpt/node-meta.json hash: md5 - md5: 346b6344b61cb34e47fdcfa1ac9af9ce + md5: 336193404ed866dfebe5a4c56f8ef2f8 size: 48 - - path: nodes/final/MLModel/apax_model - hash: md5 - md5: 269ff9452048248bb6986652bd3cea24.dir - size: 42276241 - nfiles: 5 - - path: nodes/final/MLModel/log.csv + - path: nodes/ASEGeoOpt/trajectory.h5 hash: md5 - md5: b0417cd3909a728df55ba219d0200450 - size: 365042 - - path: nodes/final/MLModel/metrics.json + md5: ea5b960f96c3f1f8cd9328fb1ea918f5 + size: 1410008 + - path: nodes/final/MLModel/model hash: md5 - md5: 36fee5127436c3fdfdcb4b5f036d0652 - size: 391 + md5: 2b8ca26c0890763f67a63b7f9b1ba583.dir + size: 71920865 + nfiles: 8 - path: nodes/final/MLModel/node-meta.json hash: md5 - md5: e4913174c46be18939a0271a3b768c75 + md5: 870595ab435924cdf81c98f0c37baf37 size: 48 - - path: nodes/final/MLModel/train.log + - path: nodes/final/MLModel/test-data.extxyz hash: md5 - md5: 30b0a7c6fe3e4413f4a25a824acec52d - size: 19 - - path: nodes/final/MLModel/train_atoms.extxyz + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz hash: md5 - md5: 62aefae4f1f98b786fd0043520826f43 + md5: 4deac4e2bc7b049de5daebdb315ccfda size: 18864393 - - path: nodes/final/MLModel/val_atoms.extxyz + - path: nodes/final/MLModel/training.csv hash: md5 - md5: a8f3d00578a4b86fc83b048a1d86dbfb - size: 5762003 + md5: e0e7d54fc22607d2c0c34bd04d8a8fe3 + size: 51368 params: params.yaml: deployment_ASEMD: data_id: -1 - dump_rate: 1000 - init_temperature: + dump_rate: 10000 + pop_last: false repeat: - 1 - 1 - 1 - sampling_rate: 100 - steps: 100000 + sampling_rate: 1 + steps: 10000 + use_momenta: false + deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 outs: - path: nodes/deployment/ASEMD/metrics_dict.csv hash: md5 - md5: d81193a3ab4a85ef78ce4389252e2ef5 - size: 42133 + md5: 04e675314dacb09e1565072841b0bd4d + size: 431516 - path: nodes/deployment/ASEMD/model hash: md5 md5: 64586897446153f477c052dd0e2579ad.dir @@ -24939,7 +24864,7 @@ stages: nfiles: 1 - path: nodes/deployment/ASEMD/node-meta.json hash: md5 - md5: 04b535af4f5165f7d0863ed4fbee9c5d + md5: 2f9f8d46a2c3494544a66ca0d2777342 size: 48 - path: nodes/deployment/ASEMD/steps_before_stopping.json hash: md5 @@ -24947,12 +24872,8 @@ stages: size: 2 - path: nodes/deployment/ASEMD/trajectory.h5 hash: md5 - md5: 12a5d06f241f0a66de2f5e518643af6f - size: 839641608 - - path: nodes/deployment/ASEMD/velocities_cache.json - hash: md5 - md5: 3c57ddb3cdf2b8b8fe7ea92c78290433 - size: 327902 + md5: 0fd1bdf2cd49ad1e2f351754709398f5 + size: 309365304 deployment_ApaxJaxMD: cmd: zntrack run ipsuite.nodes.ApaxJaxMD --name deployment_ApaxJaxMD deps: @@ -27641,3 +27562,227 @@ stages: hash: md5 md5: 9ee335c752c4d5577011c881bff26eb5 size: 469216 + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData + deps: + - path: data/aimd_360K.extxyz + hash: md5 + md5: 381d0eed5fb9a93d07c2100df9f58c76 + size: 481107836 + params: + params.yaml: + final_AddData: + lines_to_read: + outs: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection + deps: + - path: nodes/final/AddData/atoms.h5 + hash: md5 + md5: 7326ed23cf6839c1d672dbb367af54be + size: 259998432 + - path: nodes/final/AddData/node-meta.json + hash: md5 + md5: ec9d185b8e804fd00984421b23a4173a + size: 48 + params: + params.yaml: + final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: + outs: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 + deps: + - path: nodes/final/ConfigurationSelection/node-meta.json + hash: md5 + md5: f5f0853a8339091ba6981784e32847cf + size: 48 + - path: nodes/final/ConfigurationSelection/selected_configurations.json + hash: md5 + md5: dac85c4754f4d96d05cd4a409413701e + size: 142046 + params: + params.yaml: + final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 + outs: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 + deps: + - path: nodes/final/ConfigurationSelection_1/node-meta.json + hash: md5 + md5: 35ffa5b767dab20caee6373082e5fbc6 + size: 48 + - path: nodes/final/ConfigurationSelection_1/selected_configurations.json + hash: md5 + md5: 8fadc160ffc2750e0c9f5b4eec0efbdd + size: 1439 + - path: nodes/final/MLModel/model + hash: md5 + md5: 2b8ca26c0890763f67a63b7f9b1ba583.dir + size: 71920865 + nfiles: 8 + - path: nodes/final/MLModel/node-meta.json + hash: md5 + md5: 870595ab435924cdf81c98f0c37baf37 + size: 48 + - path: nodes/final/MLModel/test-data.extxyz + hash: md5 + md5: 64202d4a3d596e7f43e8167ea0c37013 + size: 5762003 + - path: nodes/final/MLModel/train-data.extxyz + hash: md5 + md5: 4deac4e2bc7b049de5daebdb315ccfda + size: 18864393 + - path: nodes/final/MLModel/training.csv + hash: md5 + md5: e0e7d54fc22607d2c0c34bd04d8a8fe3 + size: 51368 + outs: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 9363dfbbefdf9798da92a76f149540ca + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 931922a7da0c7ba98b61406cb7c1ff63 + size: 48 + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 9363dfbbefdf9798da92a76f149540ca + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 931922a7da0c7ba98b61406cb7c1ff63 + size: 48 + outs: + - path: nodes/final/PredictionMetrics_1/deviat_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/energy.json + hash: md5 + md5: dbe0261ef59bd43fd4a116832a1db636 + size: 188 + - path: nodes/final/PredictionMetrics_1/energy_df.csv + hash: md5 + md5: 810d3843042a3c36ab0643b5230b69da + size: 4260 + - path: nodes/final/PredictionMetrics_1/forces.json + hash: md5 + md5: d28889fddda2f02b08cb1393c74a807f + size: 192 + - path: nodes/final/PredictionMetrics_1/forces_df.csv + hash: md5 + md5: 9ad1809315b80a6b98c4fe79131cdb12 + size: 5207104 + - path: nodes/final/PredictionMetrics_1/hydro_stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/node-meta.json + hash: md5 + md5: ced8ba8c82578d202e42401174cf381a + size: 48 + - path: nodes/final/PredictionMetrics_1/plots + hash: md5 + md5: 35a29a18b376525059f31db2592539cb.dir + size: 167301 + nfiles: 2 + - path: nodes/final/PredictionMetrics_1/stress.json + hash: md5 + md5: 99914b932bd37a50b983c5e7c90ae93b + size: 2 + - path: nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + - path: nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv + hash: md5 + md5: a227d42afbcc590b4e949075cde4a5b6 + size: 3 + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 + deps: + - path: nodes/final/Prediction_1/atoms.h5 + hash: md5 + md5: 9363dfbbefdf9798da92a76f149540ca + size: 2197792 + - path: nodes/final/Prediction_1/node-meta.json + hash: md5 + md5: 931922a7da0c7ba98b61406cb7c1ff63 + size: 48 + outs: + - path: nodes/final/ForceDecomposition_1/histogram.png + hash: md5 + md5: b3cf63f0702452011e58261a8663749c + size: 123294 + - path: nodes/final/ForceDecomposition_1/node-meta.json + hash: md5 + md5: 6805cb46194db8f79526f1ca3cd06deb + size: 48 + - path: nodes/final/ForceDecomposition_1/rot_force.png + hash: md5 + md5: 9831bf4e6e45a1ffdf6cf93d84bae6c2 + size: 92013 + - path: nodes/final/ForceDecomposition_1/rot_forces.json + hash: md5 + md5: 8b60f8d6b721142a515090125a6ab8c1 + size: 188 + - path: nodes/final/ForceDecomposition_1/trans_force.png + hash: md5 + md5: 28a997228a060c0a89df59814a6d507a + size: 79729 + - path: nodes/final/ForceDecomposition_1/trans_forces.json + hash: md5 + md5: e6c08ce55505fcea00316235553c10e9 + size: 192 + - path: nodes/final/ForceDecomposition_1/vib_force.png + hash: md5 + md5: c094ad54995fd6904f2727c54f7d394f + size: 103408 + - path: nodes/final/ForceDecomposition_1/vib_forces.json + hash: md5 + md5: f9da7127b514f2acbd0313938aa619f4 + size: 191 + - path: nodes/final/ForceDecomposition_1/wasserstein_distance.json + hash: md5 + md5: 063e51bb37900fdd346cca651532652e + size: 547 diff --git a/dvc.yaml b/dvc.yaml index fa832dc..140529f 100644 --- a/dvc.yaml +++ b/dvc.yaml @@ -155,6 +155,19 @@ plots: x_label: epochs y: val_loss y_label: validation loss +- nodes/final/MLModel/training.csv: + template: dvc_plots/templates/y_log.json + x: epoch + y: + - loss + - rmse_e_per_atom + - rmse_f +- nodes/final/BoxScale/energies.csv: + x: x + x_label: Scale factor of the initial cell + y: y + y_label: predicted energy +- nodes/deployment/ASEMD/metrics_dict.csv: {} stages: AL2_0_ASEGeoOpt: cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_0_ASEGeoOpt @@ -1467,6 +1480,156 @@ stages: params: - AL2_4_MLModel_1 - config/apax_al2_2.yaml: + AL2_5_ASEGeoOpt: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt + deps: + - nodes/AL2_4/ConfigurationSelection/node-meta.json + - nodes/AL2_4/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + params: + - AL2_5_ASEGeoOpt + - AL2_5_ASEGeoOpt+checker_list+0 + AL2_5_ASEGeoOpt_1: + cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + deps: + - nodes/AL2_5/ASEGeoOpt/model_outs + - nodes/AL2_5/ASEGeoOpt/node-meta.json + - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + metrics: + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + params: + - AL2_5_ASEGeoOpt_1 + AL2_5_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + deps: + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/ApaxEnsemble/node-meta.json + metrics: + - nodes/AL2_5/ASEMD/node-meta.json: + cache: false + - nodes/AL2_5/ASEMD/steps_before_stopping.json: + cache: false + outs: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/trajectory.h5 + params: + - AL2_5_ASEMD + - AL2_5_ASEMD+checker_list+0 + - AL2_5_ASEMD+modifier+0 + - AL2_5_ASEMD+modifier+1 + - AL2_5_ASEMD+thermostat + AL2_5_ApaxEnsemble: + cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + deps: + - nodes/AL2_5/MLModel/apax_model + - nodes/AL2_5/MLModel/log.csv + - nodes/AL2_5/MLModel/metrics.json + - nodes/AL2_5/MLModel/node-meta.json + - nodes/AL2_5/MLModel/train.log + - nodes/AL2_5/MLModel/train_atoms.extxyz + - nodes/AL2_5/MLModel/val_atoms.extxyz + - nodes/AL2_5/MLModel_1/apax_model + - nodes/AL2_5/MLModel_1/log.csv + - nodes/AL2_5/MLModel_1/metrics.json + - nodes/AL2_5/MLModel_1/node-meta.json + - nodes/AL2_5/MLModel_1/train.log + - nodes/AL2_5/MLModel_1/train_atoms.extxyz + - nodes/AL2_5/MLModel_1/val_atoms.extxyz + metrics: + - nodes/AL2_5/ApaxEnsemble/node-meta.json: + cache: false + AL2_5_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: + AL2_5_CP2KSinglePoint_1: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + metrics: + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + params: + - cp2k.yaml: + AL2_5_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection + deps: + - nodes/AL2_5/ASEMD/metrics_dict.csv + - nodes/AL2_5/ASEMD/model + - nodes/AL2_5/ASEMD/node-meta.json + - nodes/AL2_5/ASEMD/steps_before_stopping.json + - nodes/AL2_5/ASEMD/trajectory.h5 + metrics: + - nodes/AL2_5/ConfigurationSelection/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + params: + - AL2_5_ConfigurationSelection + AL2_5_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + metrics: + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + params: + - AL2_5_ConfigurationSelection_1 + AL2_5_ConfigurationSelection_2: + cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 + deps: + - nodes/AL2_5/ConfigurationSelection/node-meta.json + - nodes/AL2_5/ConfigurationSelection/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/node-meta.json + - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_5/ConfigurationSelection_1/selection.png + metrics: + - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + cache: false + outs: + - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + params: + - AL2_5_ConfigurationSelection_2 AL2_5_MLModel: cmd: zntrack run ipsuite.nodes.Apax --name AL2_5_MLModel deps: @@ -3305,311 +3468,918 @@ stages: - nodes/bootstrap_1/ConfigurationSelection_2/selected_configurations.json params: - bootstrap_1_ConfigurationSelection_2 - volume_scan_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deployment_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name deployment_ASEMD deps: - nodes/ASEGeoOpt/model_outs - nodes/ASEGeoOpt/node-meta.json - nodes/ASEGeoOpt/trajectory.h5 - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv metrics: - - nodes/volume_scan/ASEMD/node-meta.json: + - nodes/deployment/ASEMD/node-meta.json: cache: false - - nodes/volume_scan/ASEMD/steps_before_stopping.json: + - nodes/deployment/ASEMD/steps_before_stopping.json: cache: false outs: - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/trajectory.h5 + - nodes/deployment/ASEMD/metrics_dict.csv + - nodes/deployment/ASEMD/model + - nodes/deployment/ASEMD/trajectory.h5 params: - - volume_scan_ASEMD - - volume_scan_ASEMD+checker_list+0 - - volume_scan_ASEMD+thermostat - volume_scan_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale + - deployment_ASEMD + - deployment_ASEMD+thermostat + evaluation_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale deps: - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/BoxScale/node-meta.json: + - nodes/evaluation/BoxScale/node-meta.json: cache: false outs: - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model + - nodes/evaluation/BoxScale/atoms.h5 + - nodes/evaluation/BoxScale/energies.csv + - nodes/evaluation/BoxScale/energy.png + - nodes/evaluation/BoxScale/model params: - - volume_scan_BoxScale - - volume_scan_BoxScale+mapping - volume_scan_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + - evaluation_BoxScale + - evaluation_BoxScale+mapping + evaluation_BoxScale_1: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json - - nodes/volume_scan/BoxScale/atoms.h5 - - nodes/volume_scan/BoxScale/energies.csv - - nodes/volume_scan/BoxScale/energy.png - - nodes/volume_scan/BoxScale/model - - nodes/volume_scan/BoxScale/node-meta.json + - nodes/AL_1/EnsembleModel/node-meta.json + - nodes/AL_1/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/volume_scan/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/BoxScale_1/node-meta.json: cache: false outs: - - nodes/volume_scan/CP2KSinglePoint/atoms.h5 - - nodes/volume_scan/CP2KSinglePoint/cp2k + - nodes/evaluation/BoxScale_1/atoms.h5 + - nodes/evaluation/BoxScale_1/energies.csv + - nodes/evaluation/BoxScale_1/energy.png + - nodes/evaluation/BoxScale_1/model params: - - cp2k.yaml: - AL2_5_ApaxEnsemble: - cmd: zntrack run ipsuite.nodes.ApaxEnsemble --name AL2_5_ApaxEnsemble + - evaluation_BoxScale_1 + - evaluation_BoxScale_1+mapping + evaluation_BoxScale_10: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 deps: - - nodes/AL2_5/MLModel/apax_model - - nodes/AL2_5/MLModel/log.csv - - nodes/AL2_5/MLModel/metrics.json - - nodes/AL2_5/MLModel/node-meta.json - - nodes/AL2_5/MLModel/train.log - - nodes/AL2_5/MLModel/train_atoms.extxyz - - nodes/AL2_5/MLModel/val_atoms.extxyz - - nodes/AL2_5/MLModel_1/apax_model - - nodes/AL2_5/MLModel_1/log.csv - - nodes/AL2_5/MLModel_1/metrics.json - - nodes/AL2_5/MLModel_1/node-meta.json - - nodes/AL2_5/MLModel_1/train.log - - nodes/AL2_5/MLModel_1/train_atoms.extxyz - - nodes/AL2_5/MLModel_1/val_atoms.extxyz + - nodes/AL2_3/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ApaxEnsemble/node-meta.json: + - nodes/evaluation/BoxScale_10/node-meta.json: cache: false - AL2_5_ASEGeoOpt: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt - deps: - - nodes/AL2_4/ConfigurationSelection/node-meta.json - - nodes/AL2_4/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - params: - - AL2_5_ASEGeoOpt - - AL2_5_ASEGeoOpt+checker_list+0 outs: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 + - nodes/evaluation/BoxScale_10/atoms.h5 + - nodes/evaluation/BoxScale_10/energies.csv + - nodes/evaluation/BoxScale_10/energy.png + - nodes/evaluation/BoxScale_10/model + params: + - evaluation_BoxScale_10 + - evaluation_BoxScale_10+mapping + evaluation_BoxScale_11: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 + deps: + - nodes/AL2_4/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt/node-meta.json: + - nodes/evaluation/BoxScale_11/node-meta.json: cache: false - AL2_5_ASEGeoOpt_1: - cmd: zntrack run ipsuite.nodes.ASEGeoOpt --name AL2_5_ASEGeoOpt_1 + outs: + - nodes/evaluation/BoxScale_11/atoms.h5 + - nodes/evaluation/BoxScale_11/energies.csv + - nodes/evaluation/BoxScale_11/energy.png + - nodes/evaluation/BoxScale_11/model + params: + - evaluation_BoxScale_11 + - evaluation_BoxScale_11+mapping + evaluation_BoxScale_12: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 deps: - - nodes/AL2_5/ASEGeoOpt/model_outs - - nodes/AL2_5/ASEGeoOpt/node-meta.json - - nodes/AL2_5/ASEGeoOpt/trajectory.h5 - - nodes/CP2KSinglePoint/atoms.h5 - - nodes/CP2KSinglePoint/cp2k - - nodes/CP2KSinglePoint/node-meta.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_12/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_12/atoms.h5 + - nodes/evaluation/BoxScale_12/energies.csv + - nodes/evaluation/BoxScale_12/energy.png + - nodes/evaluation/BoxScale_12/model params: - - AL2_5_ASEGeoOpt_1 + - evaluation_BoxScale_12 + - evaluation_BoxScale_12+mapping + evaluation_BoxScale_2: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 + deps: + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_2/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/evaluation/BoxScale_2/atoms.h5 + - nodes/evaluation/BoxScale_2/energies.csv + - nodes/evaluation/BoxScale_2/energy.png + - nodes/evaluation/BoxScale_2/model + params: + - evaluation_BoxScale_2 + - evaluation_BoxScale_2+mapping + evaluation_BoxScale_3: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 + deps: + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json: + - nodes/evaluation/BoxScale_3/node-meta.json: cache: false - AL2_5_ASEMD: - cmd: zntrack run ipsuite.nodes.ASEMD --name AL2_5_ASEMD + outs: + - nodes/evaluation/BoxScale_3/atoms.h5 + - nodes/evaluation/BoxScale_3/energies.csv + - nodes/evaluation/BoxScale_3/energy.png + - nodes/evaluation/BoxScale_3/model + params: + - evaluation_BoxScale_3 + - evaluation_BoxScale_3+mapping + evaluation_BoxScale_4: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 deps: - - nodes/AL2_5/ASEGeoOpt_1/model_outs - - nodes/AL2_5/ASEGeoOpt_1/node-meta.json - - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 - - nodes/AL2_5/ApaxEnsemble/node-meta.json + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_4/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_4/atoms.h5 + - nodes/evaluation/BoxScale_4/energies.csv + - nodes/evaluation/BoxScale_4/energy.png + - nodes/evaluation/BoxScale_4/model params: - - AL2_5_ASEMD - - AL2_5_ASEMD+checker_list+0 - - AL2_5_ASEMD+modifier+0 - - AL2_5_ASEMD+modifier+1 - - AL2_5_ASEMD+thermostat + - evaluation_BoxScale_4 + - evaluation_BoxScale_4+mapping + evaluation_BoxScale_5: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 + deps: + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_5/node-meta.json: + cache: false outs: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/trajectory.h5 + - nodes/evaluation/BoxScale_5/atoms.h5 + - nodes/evaluation/BoxScale_5/energies.csv + - nodes/evaluation/BoxScale_5/energy.png + - nodes/evaluation/BoxScale_5/model + params: + - evaluation_BoxScale_5 + - evaluation_BoxScale_5+mapping + evaluation_BoxScale_6: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 + deps: + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 metrics: - - nodes/AL2_5/ASEMD/node-meta.json: + - nodes/evaluation/BoxScale_6/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_6/atoms.h5 + - nodes/evaluation/BoxScale_6/energies.csv + - nodes/evaluation/BoxScale_6/energy.png + - nodes/evaluation/BoxScale_6/model + params: + - evaluation_BoxScale_6 + - evaluation_BoxScale_6+mapping + evaluation_BoxScale_7: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 + deps: + - nodes/AL2_0/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_7/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_7/atoms.h5 + - nodes/evaluation/BoxScale_7/energies.csv + - nodes/evaluation/BoxScale_7/energy.png + - nodes/evaluation/BoxScale_7/model + params: + - evaluation_BoxScale_7 + - evaluation_BoxScale_7+mapping + evaluation_BoxScale_8: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 + deps: + - nodes/AL2_1/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_8/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_8/atoms.h5 + - nodes/evaluation/BoxScale_8/energies.csv + - nodes/evaluation/BoxScale_8/energy.png + - nodes/evaluation/BoxScale_8/model + params: + - evaluation_BoxScale_8 + - evaluation_BoxScale_8+mapping + evaluation_BoxScale_9: + cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 + deps: + - nodes/AL2_2/ApaxEnsemble/node-meta.json + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/node-meta.json + - nodes/volume_scan/ASEMD/steps_before_stopping.json + - nodes/volume_scan/ASEMD/trajectory.h5 + metrics: + - nodes/evaluation/BoxScale_9/node-meta.json: + cache: false + outs: + - nodes/evaluation/BoxScale_9/atoms.h5 + - nodes/evaluation/BoxScale_9/energies.csv + - nodes/evaluation/BoxScale_9/energy.png + - nodes/evaluation/BoxScale_9/model + params: + - evaluation_BoxScale_9 + - evaluation_BoxScale_9+mapping + evaluation_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition/histogram.png + - nodes/evaluation/ForceDecomposition/rot_force.png + - nodes/evaluation/ForceDecomposition/trans_force.png + - nodes/evaluation/ForceDecomposition/vib_force.png + evaluation_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 + deps: + - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction_1/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_1/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_1/histogram.png + - nodes/evaluation/ForceDecomposition_1/rot_force.png + - nodes/evaluation/ForceDecomposition_1/trans_force.png + - nodes/evaluation/ForceDecomposition_1/vib_force.png + evaluation_ForceDecomposition_10: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_10/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_10/histogram.png + - nodes/evaluation/ForceDecomposition_10/rot_force.png + - nodes/evaluation/ForceDecomposition_10/trans_force.png + - nodes/evaluation/ForceDecomposition_10/vib_force.png + evaluation_ForceDecomposition_11: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_11/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_11/histogram.png + - nodes/evaluation/ForceDecomposition_11/rot_force.png + - nodes/evaluation/ForceDecomposition_11/trans_force.png + - nodes/evaluation/ForceDecomposition_11/vib_force.png + evaluation_ForceDecomposition_12: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_12/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_12/histogram.png + - nodes/evaluation/ForceDecomposition_12/rot_force.png + - nodes/evaluation/ForceDecomposition_12/trans_force.png + - nodes/evaluation/ForceDecomposition_12/vib_force.png + evaluation_ForceDecomposition_2: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_2/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_2/histogram.png + - nodes/evaluation/ForceDecomposition_2/rot_force.png + - nodes/evaluation/ForceDecomposition_2/trans_force.png + - nodes/evaluation/ForceDecomposition_2/vib_force.png + evaluation_ForceDecomposition_3: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 + deps: + - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/Prediction_3/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_3/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_3/histogram.png + - nodes/evaluation/ForceDecomposition_3/rot_force.png + - nodes/evaluation/ForceDecomposition_3/trans_force.png + - nodes/evaluation/ForceDecomposition_3/vib_force.png + evaluation_ForceDecomposition_4: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_4/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_4/histogram.png + - nodes/evaluation/ForceDecomposition_4/rot_force.png + - nodes/evaluation/ForceDecomposition_4/trans_force.png + - nodes/evaluation/ForceDecomposition_4/vib_force.png + evaluation_ForceDecomposition_5: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_5/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_5/histogram.png + - nodes/evaluation/ForceDecomposition_5/rot_force.png + - nodes/evaluation/ForceDecomposition_5/trans_force.png + - nodes/evaluation/ForceDecomposition_5/vib_force.png + evaluation_ForceDecomposition_6: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_6/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_6/histogram.png + - nodes/evaluation/ForceDecomposition_6/rot_force.png + - nodes/evaluation/ForceDecomposition_6/trans_force.png + - nodes/evaluation/ForceDecomposition_6/vib_force.png + evaluation_ForceDecomposition_7: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_7/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_7/histogram.png + - nodes/evaluation/ForceDecomposition_7/rot_force.png + - nodes/evaluation/ForceDecomposition_7/trans_force.png + - nodes/evaluation/ForceDecomposition_7/vib_force.png + evaluation_ForceDecomposition_8: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_8/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_8/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_8/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_8/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_8/histogram.png + - nodes/evaluation/ForceDecomposition_8/rot_force.png + - nodes/evaluation/ForceDecomposition_8/trans_force.png + - nodes/evaluation/ForceDecomposition_8/vib_force.png + evaluation_ForceDecomposition_9: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json + metrics: + - nodes/evaluation/ForceDecomposition_9/node-meta.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/rot_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/trans_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/vib_forces.json: + cache: false + - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + cache: false + outs: + - nodes/evaluation/ForceDecomposition_9/histogram.png + - nodes/evaluation/ForceDecomposition_9/rot_force.png + - nodes/evaluation/ForceDecomposition_9/trans_force.png + - nodes/evaluation/ForceDecomposition_9/vib_force.png + evaluation_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction + deps: + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_0/EnsembleModel/node-meta.json + - nodes/AL_0/EnsembleModel/uuid.json + metrics: + - nodes/evaluation/Prediction/node-meta.json: + cache: false + outs: + - nodes/evaluation/Prediction/atoms.h5 + evaluation_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics + deps: + - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/Prediction/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics/energy_df.csv + - nodes/evaluation/PredictionMetrics/forces_df.csv + - nodes/evaluation/PredictionMetrics/plots + - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics/stress_df.csv + - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 + deps: + - nodes/evaluation/Prediction_1/atoms.h5 + - nodes/evaluation/Prediction_1/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_1/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_1/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_1/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_1/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_1/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_1/energy_df.csv + - nodes/evaluation/PredictionMetrics_1/forces_df.csv + - nodes/evaluation/PredictionMetrics_1/plots + - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_df.csv + - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_10: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 + deps: + - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/evaluation/Prediction_10/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_10/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_10/energy_df.csv + - nodes/evaluation/PredictionMetrics_10/forces_df.csv + - nodes/evaluation/PredictionMetrics_10/plots + - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_df.csv + - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_11: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 + deps: + - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/evaluation/Prediction_11/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_11/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_11/energy_df.csv + - nodes/evaluation/PredictionMetrics_11/forces_df.csv + - nodes/evaluation/PredictionMetrics_11/plots + - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_df.csv + - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_12: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 + deps: + - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/evaluation/Prediction_12/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_12/stress.json: + cache: false + outs: + - nodes/evaluation/PredictionMetrics_12/energy_df.csv + - nodes/evaluation/PredictionMetrics_12/forces_df.csv + - nodes/evaluation/PredictionMetrics_12/plots + - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_df.csv + - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_2: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 + deps: + - nodes/evaluation/Prediction_2/atoms.h5 + - nodes/evaluation/Prediction_2/node-meta.json + metrics: + - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/forces.json: cache: false - - nodes/AL2_5/ASEMD/steps_before_stopping.json: + - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: cache: false - AL2_5_ConfigurationSelection: - cmd: zntrack run ipsuite.nodes.IndexSelection --name AL2_5_ConfigurationSelection - deps: - - nodes/AL2_5/ASEMD/metrics_dict.csv - - nodes/AL2_5/ASEMD/model - - nodes/AL2_5/ASEMD/node-meta.json - - nodes/AL2_5/ASEMD/steps_before_stopping.json - - nodes/AL2_5/ASEMD/trajectory.h5 - params: - - AL2_5_ConfigurationSelection - outs: - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - metrics: - - nodes/AL2_5/ConfigurationSelection/node-meta.json: + - nodes/evaluation/PredictionMetrics_2/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_2/stress.json: cache: false - AL2_5_ConfigurationSelection_1: - cmd: zntrack run ipsuite.nodes.ThresholdSelection --name AL2_5_ConfigurationSelection_1 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - params: - - AL2_5_ConfigurationSelection_1 outs: - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png + - nodes/evaluation/PredictionMetrics_2/energy_df.csv + - nodes/evaluation/PredictionMetrics_2/forces_df.csv + - nodes/evaluation/PredictionMetrics_2/plots + - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_df.csv + - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_3: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 + deps: + - nodes/evaluation/Prediction_3/atoms.h5 + - nodes/evaluation/Prediction_3/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_3/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_3/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_3/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_3/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_3/stress.json: cache: false - AL2_5_ConfigurationSelection_2: - cmd: zntrack run ipsuite.nodes.RandomSelection --name AL2_5_ConfigurationSelection_2 - deps: - - nodes/AL2_5/ConfigurationSelection/node-meta.json - - nodes/AL2_5/ConfigurationSelection/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - AL2_5_ConfigurationSelection_2 outs: - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json + - nodes/evaluation/PredictionMetrics_3/energy_df.csv + - nodes/evaluation/PredictionMetrics_3/forces_df.csv + - nodes/evaluation/PredictionMetrics_3/plots + - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_df.csv + - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_4: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 + deps: + - nodes/evaluation/Prediction_4/atoms.h5 + - nodes/evaluation/Prediction_4/node-meta.json metrics: - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json: + - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_4/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_4/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_4/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_4/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_4/stress.json: cache: false - AL2_5_CP2KSinglePoint: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_1/node-meta.json - - nodes/AL2_5/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_5/ConfigurationSelection_1/selection.png - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/evaluation/PredictionMetrics_4/energy_df.csv + - nodes/evaluation/PredictionMetrics_4/forces_df.csv + - nodes/evaluation/PredictionMetrics_4/plots + - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_df.csv + - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_5: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 + deps: + - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/evaluation/Prediction_5/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint/node-meta.json: + - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_5/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_5/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_5/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_5/stress.json: cache: false - AL2_5_CP2KSinglePoint_1: - cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name AL2_5_CP2KSinglePoint_1 - deps: - - BASIS_MOLOPT - - GTH_POTENTIALS - - dftd3.dat - - nodes/AL2_5/ConfigurationSelection_2/node-meta.json - - nodes/AL2_5/ConfigurationSelection_2/selected_configurations.json - params: - - cp2k.yaml: outs: - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/evaluation/PredictionMetrics_5/energy_df.csv + - nodes/evaluation/PredictionMetrics_5/forces_df.csv + - nodes/evaluation/PredictionMetrics_5/plots + - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_5/stress_df.csv + - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_6: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 + deps: + - nodes/evaluation/Prediction_6/atoms.h5 + - nodes/evaluation/Prediction_6/node-meta.json metrics: - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json: + - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_6/stress.json: cache: false - evaluation_Prediction: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json outs: - - nodes/evaluation/Prediction/atoms.h5 + - nodes/evaluation/PredictionMetrics_6/energy_df.csv + - nodes/evaluation/PredictionMetrics_6/forces_df.csv + - nodes/evaluation/PredictionMetrics_6/plots + - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_df.csv + - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_7: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 + deps: + - nodes/evaluation/Prediction_7/atoms.h5 + - nodes/evaluation/Prediction_7/node-meta.json metrics: - - nodes/evaluation/Prediction/node-meta.json: + - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/energy.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/forces.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/node-meta.json: + cache: false + - nodes/evaluation/PredictionMetrics_7/stress.json: cache: false - evaluation_PredictionMetrics: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/PredictionMetrics/energy_df.csv - - nodes/evaluation/PredictionMetrics/forces_df.csv - - nodes/evaluation/PredictionMetrics/plots - - nodes/evaluation/PredictionMetrics/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics/stress_df.csv - - nodes/evaluation/PredictionMetrics/stress_hydrostatic_df.csv + - nodes/evaluation/PredictionMetrics_7/energy_df.csv + - nodes/evaluation/PredictionMetrics_7/forces_df.csv + - nodes/evaluation/PredictionMetrics_7/plots + - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_df.csv + - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_8: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 + deps: + - nodes/evaluation/Prediction_8/atoms.h5 + - nodes/evaluation/Prediction_8/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics/deviat_stress.json: + - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics/energy.json: + - nodes/evaluation/PredictionMetrics_8/energy.json: cache: false - - nodes/evaluation/PredictionMetrics/forces.json: + - nodes/evaluation/PredictionMetrics_8/forces.json: cache: false - - nodes/evaluation/PredictionMetrics/hydro_stress.json: + - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics/node-meta.json: + - nodes/evaluation/PredictionMetrics_8/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics/stress.json: + - nodes/evaluation/PredictionMetrics_8/stress.json: cache: false - evaluation_ForceDecomposition: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition - deps: - - nodes/evaluation/Prediction/atoms.h5 - - nodes/evaluation/Prediction/node-meta.json outs: - - nodes/evaluation/ForceDecomposition/histogram.png - - nodes/evaluation/ForceDecomposition/rot_force.png - - nodes/evaluation/ForceDecomposition/trans_force.png - - nodes/evaluation/ForceDecomposition/vib_force.png + - nodes/evaluation/PredictionMetrics_8/energy_df.csv + - nodes/evaluation/PredictionMetrics_8/forces_df.csv + - nodes/evaluation/PredictionMetrics_8/plots + - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_df.csv + - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv + evaluation_PredictionMetrics_9: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 + deps: + - nodes/evaluation/Prediction_9/atoms.h5 + - nodes/evaluation/Prediction_9/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition/node-meta.json: + - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: + cache: false + - nodes/evaluation/PredictionMetrics_9/energy.json: cache: false - - nodes/evaluation/ForceDecomposition/rot_forces.json: + - nodes/evaluation/PredictionMetrics_9/forces.json: cache: false - - nodes/evaluation/ForceDecomposition/trans_forces.json: + - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: cache: false - - nodes/evaluation/ForceDecomposition/vib_forces.json: + - nodes/evaluation/PredictionMetrics_9/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition/wasserstein_distance.json: + - nodes/evaluation/PredictionMetrics_9/stress.json: cache: false - evaluation_BoxScale: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale - deps: - - nodes/AL_0/EnsembleModel/node-meta.json - - nodes/AL_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale - - evaluation_BoxScale+mapping outs: - - nodes/evaluation/BoxScale/atoms.h5 - - nodes/evaluation/BoxScale/energies.csv - - nodes/evaluation/BoxScale/energy.png - - nodes/evaluation/BoxScale/model - metrics: - - nodes/evaluation/BoxScale/node-meta.json: - cache: false + - nodes/evaluation/PredictionMetrics_9/energy_df.csv + - nodes/evaluation/PredictionMetrics_9/forces_df.csv + - nodes/evaluation/PredictionMetrics_9/plots + - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_df.csv + - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv evaluation_Prediction_1: cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_1 deps: @@ -3629,86 +4399,20 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - nodes/AL_1/EnsembleModel/node-meta.json - nodes/AL_1/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_1/atoms.h5 metrics: - nodes/evaluation/Prediction_1/node-meta.json: cache: false - evaluation_PredictionMetrics_1: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_1 - deps: - - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_1/energy_df.csv - - nodes/evaluation/PredictionMetrics_1/forces_df.csv - - nodes/evaluation/PredictionMetrics_1/plots - - nodes/evaluation/PredictionMetrics_1/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_df.csv - - nodes/evaluation/PredictionMetrics_1/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_1/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_1/stress.json: - cache: false - evaluation_ForceDecomposition_1: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_1 - deps: - nodes/evaluation/Prediction_1/atoms.h5 - - nodes/evaluation/Prediction_1/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_1/histogram.png - - nodes/evaluation/ForceDecomposition_1/rot_force.png - - nodes/evaluation/ForceDecomposition_1/trans_force.png - - nodes/evaluation/ForceDecomposition_1/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_1/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_1/wasserstein_distance.json: - cache: false - evaluation_BoxScale_1: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_1 - deps: - - nodes/AL_1/EnsembleModel/node-meta.json - - nodes/AL_1/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_1 - - evaluation_BoxScale_1+mapping - outs: - - nodes/evaluation/BoxScale_1/atoms.h5 - - nodes/evaluation/BoxScale_1/energies.csv - - nodes/evaluation/BoxScale_1/energy.png - - nodes/evaluation/BoxScale_1/model - metrics: - - nodes/evaluation/BoxScale_1/node-meta.json: - cache: false - evaluation_Prediction_2: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 + evaluation_Prediction_10: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -3718,82 +4422,13 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_2/atoms.h5 - metrics: - - nodes/evaluation/Prediction_2/node-meta.json: - cache: false - evaluation_PredictionMetrics_2: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_2/energy_df.csv - - nodes/evaluation/PredictionMetrics_2/forces_df.csv - - nodes/evaluation/PredictionMetrics_2/plots - - nodes/evaluation/PredictionMetrics_2/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_df.csv - - nodes/evaluation/PredictionMetrics_2/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_2/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_2/stress.json: - cache: false - evaluation_ForceDecomposition_2: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_2 - deps: - - nodes/evaluation/Prediction_2/atoms.h5 - - nodes/evaluation/Prediction_2/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_2/histogram.png - - nodes/evaluation/ForceDecomposition_2/rot_force.png - - nodes/evaluation/ForceDecomposition_2/trans_force.png - - nodes/evaluation/ForceDecomposition_2/vib_force.png metrics: - - nodes/evaluation/ForceDecomposition_2/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_2/wasserstein_distance.json: + - nodes/evaluation/Prediction_10/node-meta.json: cache: false - evaluation_BoxScale_2: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_2 - deps: - - nodes/AL_2/EnsembleModel/node-meta.json - - nodes/AL_2/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_2 - - evaluation_BoxScale_2+mapping outs: - - nodes/evaluation/BoxScale_2/atoms.h5 - - nodes/evaluation/BoxScale_2/energies.csv - - nodes/evaluation/BoxScale_2/energy.png - - nodes/evaluation/BoxScale_2/model - metrics: - - nodes/evaluation/BoxScale_2/node-meta.json: - cache: false - evaluation_Prediction_3: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 + - nodes/evaluation/Prediction_10/atoms.h5 + evaluation_Prediction_11: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3803,88 +4438,20 @@ stages: - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ApaxEnsemble/node-meta.json - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_3/atoms.h5 - metrics: - - nodes/evaluation/Prediction_3/node-meta.json: - cache: false - evaluation_PredictionMetrics_3: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_3/energy_df.csv - - nodes/evaluation/PredictionMetrics_3/forces_df.csv - - nodes/evaluation/PredictionMetrics_3/plots - - nodes/evaluation/PredictionMetrics_3/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_df.csv - - nodes/evaluation/PredictionMetrics_3/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_3/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_3/stress.json: - cache: false - evaluation_ForceDecomposition_3: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_3 - deps: - - nodes/evaluation/Prediction_3/atoms.h5 - - nodes/evaluation/Prediction_3/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_3/histogram.png - - nodes/evaluation/ForceDecomposition_3/rot_force.png - - nodes/evaluation/ForceDecomposition_3/trans_force.png - - nodes/evaluation/ForceDecomposition_3/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_3/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_3/wasserstein_distance.json: - cache: false - evaluation_BoxScale_3: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_3 - deps: - - nodes/AL_3/EnsembleModel/node-meta.json - - nodes/AL_3/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_3 - - evaluation_BoxScale_3+mapping - outs: - - nodes/evaluation/BoxScale_3/atoms.h5 - - nodes/evaluation/BoxScale_3/energies.csv - - nodes/evaluation/BoxScale_3/energy.png - - nodes/evaluation/BoxScale_3/model metrics: - - nodes/evaluation/BoxScale_3/node-meta.json: + - nodes/evaluation/Prediction_11/node-meta.json: cache: false - evaluation_Prediction_4: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 + outs: + - nodes/evaluation/Prediction_11/atoms.h5 + evaluation_Prediction_12: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3897,85 +4464,41 @@ stages: - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_4/CP2KSinglePoint_1/cp2k - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ApaxEnsemble/node-meta.json - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_4/atoms.h5 metrics: - - nodes/evaluation/Prediction_4/node-meta.json: + - nodes/evaluation/Prediction_12/node-meta.json: cache: false - evaluation_PredictionMetrics_4: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_4 - deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_4/energy_df.csv - - nodes/evaluation/PredictionMetrics_4/forces_df.csv - - nodes/evaluation/PredictionMetrics_4/plots - - nodes/evaluation/PredictionMetrics_4/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_df.csv - - nodes/evaluation/PredictionMetrics_4/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_4/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_4/stress.json: - cache: false - evaluation_ForceDecomposition_4: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_4 + - nodes/evaluation/Prediction_12/atoms.h5 + evaluation_Prediction_2: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_2 deps: - - nodes/evaluation/Prediction_4/atoms.h5 - - nodes/evaluation/Prediction_4/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_4/histogram.png - - nodes/evaluation/ForceDecomposition_4/rot_force.png - - nodes/evaluation/ForceDecomposition_4/trans_force.png - - nodes/evaluation/ForceDecomposition_4/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_2/EnsembleModel/node-meta.json + - nodes/AL_2/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_4/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_4/wasserstein_distance.json: + - nodes/evaluation/Prediction_2/node-meta.json: cache: false - evaluation_BoxScale_4: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_4 - deps: - - nodes/AL_4/EnsembleModel/node-meta.json - - nodes/AL_4/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_4 - - evaluation_BoxScale_4+mapping outs: - - nodes/evaluation/BoxScale_4/atoms.h5 - - nodes/evaluation/BoxScale_4/energies.csv - - nodes/evaluation/BoxScale_4/energy.png - - nodes/evaluation/BoxScale_4/model - metrics: - - nodes/evaluation/BoxScale_4/node-meta.json: - cache: false - evaluation_Prediction_5: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 + - nodes/evaluation/Prediction_2/atoms.h5 + evaluation_Prediction_3: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_3 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -3991,82 +4514,39 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_5/atoms.h5 + - nodes/AL_3/EnsembleModel/node-meta.json + - nodes/AL_3/EnsembleModel/uuid.json metrics: - - nodes/evaluation/Prediction_5/node-meta.json: + - nodes/evaluation/Prediction_3/node-meta.json: cache: false - evaluation_PredictionMetrics_5: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_5 - deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_5/energy_df.csv - - nodes/evaluation/PredictionMetrics_5/forces_df.csv - - nodes/evaluation/PredictionMetrics_5/plots - - nodes/evaluation/PredictionMetrics_5/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_df.csv - - nodes/evaluation/PredictionMetrics_5/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_5/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_5/stress.json: - cache: false - evaluation_ForceDecomposition_5: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_5 + - nodes/evaluation/Prediction_3/atoms.h5 + evaluation_Prediction_4: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_4 deps: - - nodes/evaluation/Prediction_5/atoms.h5 - - nodes/evaluation/Prediction_5/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_5/histogram.png - - nodes/evaluation/ForceDecomposition_5/rot_force.png - - nodes/evaluation/ForceDecomposition_5/trans_force.png - - nodes/evaluation/ForceDecomposition_5/vib_force.png + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/AL_4/EnsembleModel/node-meta.json + - nodes/AL_4/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_5/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_5/wasserstein_distance.json: + - nodes/evaluation/Prediction_4/node-meta.json: cache: false - evaluation_BoxScale_5: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_5 - deps: - - nodes/AL_5/EnsembleModel/node-meta.json - - nodes/AL_5/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_5 - - evaluation_BoxScale_5+mapping outs: - - nodes/evaluation/BoxScale_5/atoms.h5 - - nodes/evaluation/BoxScale_5/energies.csv - - nodes/evaluation/BoxScale_5/energy.png - - nodes/evaluation/BoxScale_5/model - metrics: - - nodes/evaluation/BoxScale_5/node-meta.json: - cache: false - evaluation_Prediction_6: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 + - nodes/evaluation/Prediction_4/atoms.h5 + evaluation_Prediction_5: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_5 deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k @@ -4082,80 +4562,37 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - - nodes/bootstrap_0/EnsembleModel/node-meta.json - - nodes/bootstrap_0/EnsembleModel/uuid.json - outs: - - nodes/evaluation/Prediction_6/atoms.h5 - metrics: - - nodes/evaluation/Prediction_6/node-meta.json: - cache: false - evaluation_PredictionMetrics_6: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json - outs: - - nodes/evaluation/PredictionMetrics_6/energy_df.csv - - nodes/evaluation/PredictionMetrics_6/forces_df.csv - - nodes/evaluation/PredictionMetrics_6/plots - - nodes/evaluation/PredictionMetrics_6/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_df.csv - - nodes/evaluation/PredictionMetrics_6/stress_hydrostatic_df.csv + - nodes/AL_5/EnsembleModel/node-meta.json + - nodes/AL_5/EnsembleModel/uuid.json metrics: - - nodes/evaluation/PredictionMetrics_6/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_6/stress.json: + - nodes/evaluation/Prediction_5/node-meta.json: cache: false - evaluation_ForceDecomposition_6: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_6 - deps: - - nodes/evaluation/Prediction_6/atoms.h5 - - nodes/evaluation/Prediction_6/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_6/histogram.png - - nodes/evaluation/ForceDecomposition_6/rot_force.png - - nodes/evaluation/ForceDecomposition_6/trans_force.png - - nodes/evaluation/ForceDecomposition_6/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_6/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_6/wasserstein_distance.json: - cache: false - evaluation_BoxScale_6: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_6 + - nodes/evaluation/Prediction_5/atoms.h5 + evaluation_Prediction_6: + cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_6 deps: + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - nodes/bootstrap_0/EnsembleModel/node-meta.json - nodes/bootstrap_0/EnsembleModel/uuid.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_6 - - evaluation_BoxScale_6+mapping - outs: - - nodes/evaluation/BoxScale_6/atoms.h5 - - nodes/evaluation/BoxScale_6/energies.csv - - nodes/evaluation/BoxScale_6/energy.png - - nodes/evaluation/BoxScale_6/model metrics: - - nodes/evaluation/BoxScale_6/node-meta.json: + - nodes/evaluation/Prediction_6/node-meta.json: cache: false + outs: + - nodes/evaluation/Prediction_6/atoms.h5 evaluation_Prediction_7: cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_7 deps: @@ -4174,77 +4611,11 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_7/atoms.h5 metrics: - nodes/evaluation/Prediction_7/node-meta.json: cache: false - evaluation_PredictionMetrics_7: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_7 - deps: - - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_7/energy_df.csv - - nodes/evaluation/PredictionMetrics_7/forces_df.csv - - nodes/evaluation/PredictionMetrics_7/plots - - nodes/evaluation/PredictionMetrics_7/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_df.csv - - nodes/evaluation/PredictionMetrics_7/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_7/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_7/stress.json: - cache: false - evaluation_ForceDecomposition_7: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_7 - deps: - nodes/evaluation/Prediction_7/atoms.h5 - - nodes/evaluation/Prediction_7/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_7/histogram.png - - nodes/evaluation/ForceDecomposition_7/rot_force.png - - nodes/evaluation/ForceDecomposition_7/trans_force.png - - nodes/evaluation/ForceDecomposition_7/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_7/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_7/wasserstein_distance.json: - cache: false - evaluation_BoxScale_7: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_7 - deps: - - nodes/AL2_0/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_7 - - evaluation_BoxScale_7+mapping - outs: - - nodes/evaluation/BoxScale_7/atoms.h5 - - nodes/evaluation/BoxScale_7/energies.csv - - nodes/evaluation/BoxScale_7/energy.png - - nodes/evaluation/BoxScale_7/model - metrics: - - nodes/evaluation/BoxScale_7/node-meta.json: - cache: false evaluation_Prediction_8: cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_8 deps: @@ -4263,77 +4634,11 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_8/atoms.h5 metrics: - nodes/evaluation/Prediction_8/node-meta.json: cache: false - evaluation_PredictionMetrics_8: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_8 - deps: - - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_8/energy_df.csv - - nodes/evaluation/PredictionMetrics_8/forces_df.csv - - nodes/evaluation/PredictionMetrics_8/plots - - nodes/evaluation/PredictionMetrics_8/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_df.csv - - nodes/evaluation/PredictionMetrics_8/stress_hydrostatic_df.csv - metrics: - - nodes/evaluation/PredictionMetrics_8/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_8/stress.json: - cache: false - evaluation_ForceDecomposition_8: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_8 - deps: - nodes/evaluation/Prediction_8/atoms.h5 - - nodes/evaluation/Prediction_8/node-meta.json - outs: - - nodes/evaluation/ForceDecomposition_8/histogram.png - - nodes/evaluation/ForceDecomposition_8/rot_force.png - - nodes/evaluation/ForceDecomposition_8/trans_force.png - - nodes/evaluation/ForceDecomposition_8/vib_force.png - metrics: - - nodes/evaluation/ForceDecomposition_8/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_8/wasserstein_distance.json: - cache: false - evaluation_BoxScale_8: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_8 - deps: - - nodes/AL2_1/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_8 - - evaluation_BoxScale_8+mapping - outs: - - nodes/evaluation/BoxScale_8/atoms.h5 - - nodes/evaluation/BoxScale_8/energies.csv - - nodes/evaluation/BoxScale_8/energy.png - - nodes/evaluation/BoxScale_8/model - metrics: - - nodes/evaluation/BoxScale_8/node-meta.json: - cache: false evaluation_Prediction_9: cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_9 deps: @@ -4352,86 +4657,116 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_9/atoms.h5 metrics: - nodes/evaluation/Prediction_9/node-meta.json: cache: false - evaluation_PredictionMetrics_9: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_9/energy_df.csv - - nodes/evaluation/PredictionMetrics_9/forces_df.csv - - nodes/evaluation/PredictionMetrics_9/plots - - nodes/evaluation/PredictionMetrics_9/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_df.csv - - nodes/evaluation/PredictionMetrics_9/stress_hydrostatic_df.csv + - nodes/evaluation/Prediction_9/atoms.h5 + final_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name final_BoxScale + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv metrics: - - nodes/evaluation/PredictionMetrics_9/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_9/stress.json: + - nodes/final/BoxScale/node-meta.json: cache: false - evaluation_ForceDecomposition_9: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_9 - deps: - - nodes/evaluation/Prediction_9/atoms.h5 - - nodes/evaluation/Prediction_9/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_9/histogram.png - - nodes/evaluation/ForceDecomposition_9/rot_force.png - - nodes/evaluation/ForceDecomposition_9/trans_force.png - - nodes/evaluation/ForceDecomposition_9/vib_force.png + - nodes/final/BoxScale/atoms.h5 + - nodes/final/BoxScale/energies.csv + - nodes/final/BoxScale/energy.png + - nodes/final/BoxScale/model + params: + - final_BoxScale + - final_BoxScale+mapping + final_ForceDecomposition: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/ForceDecomposition_9/node-meta.json: + - nodes/final/ForceDecomposition/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_9/rot_forces.json: + - nodes/final/ForceDecomposition/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_9/trans_forces.json: + - nodes/final/ForceDecomposition/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_9/vib_forces.json: + - nodes/final/ForceDecomposition/vib_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_9/wasserstein_distance.json: + - nodes/final/ForceDecomposition/wasserstein_distance.json: cache: false - evaluation_BoxScale_9: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_9 - deps: - - nodes/AL2_2/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_9 - - evaluation_BoxScale_9+mapping outs: - - nodes/evaluation/BoxScale_9/atoms.h5 - - nodes/evaluation/BoxScale_9/energies.csv - - nodes/evaluation/BoxScale_9/energy.png - - nodes/evaluation/BoxScale_9/model + - nodes/final/ForceDecomposition/histogram.png + - nodes/final/ForceDecomposition/rot_force.png + - nodes/final/ForceDecomposition/trans_force.png + - nodes/final/ForceDecomposition/vib_force.png + final_MLModel: + cmd: zntrack run ipsuite.nodes.MACE --name final_MLModel + deps: + - nodes/AL2_2/ASEGeoOpt_1/model_outs + - nodes/AL2_2/ASEGeoOpt_1/node-meta.json + - nodes/AL2_2/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_2/CP2KSinglePoint/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint/cp2k + - nodes/AL2_2/CP2KSinglePoint/node-meta.json + - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_2/CP2KSinglePoint_1/cp2k + - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection/node-meta.json + - nodes/AL2_2/ConfigurationSelection/selected_configurations.json + - nodes/AL2_2/ConfigurationSelection_1/node-meta.json + - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json + - nodes/AL2_3/ASEGeoOpt_1/model_outs + - nodes/AL2_3/ASEGeoOpt_1/node-meta.json + - nodes/AL2_3/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_3/CP2KSinglePoint/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint/cp2k + - nodes/AL2_3/CP2KSinglePoint/node-meta.json + - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_3/CP2KSinglePoint_1/cp2k + - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/model_outs + - nodes/AL2_4/ASEGeoOpt_1/node-meta.json + - nodes/AL2_4/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_4/CP2KSinglePoint/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint/cp2k + - nodes/AL2_4/CP2KSinglePoint/node-meta.json + - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_4/CP2KSinglePoint_1/cp2k + - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/model_outs + - nodes/AL2_5/ASEGeoOpt_1/node-meta.json + - nodes/AL2_5/ASEGeoOpt_1/trajectory.h5 + - nodes/AL2_5/CP2KSinglePoint/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint/cp2k + - nodes/AL2_5/CP2KSinglePoint/node-meta.json + - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 + - nodes/AL2_5/CP2KSinglePoint_1/cp2k + - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json metrics: - - nodes/evaluation/BoxScale_9/node-meta.json: + - nodes/final/MLModel/node-meta.json: cache: false - evaluation_Prediction_10: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_10 + outs: + - nodes/final/MLModel/model + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv + params: + - final_MLModel + - config/mace.yaml: + final_Prediction: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction deps: - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_2/CP2KSinglePoint_1/cp2k - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/ApaxEnsemble/node-meta.json - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_3/CP2KSinglePoint_1/cp2k - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json @@ -4441,252 +4776,198 @@ stages: - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - nodes/AL2_5/CP2KSinglePoint_1/cp2k - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json - outs: - - nodes/evaluation/Prediction_10/atoms.h5 + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv metrics: - - nodes/evaluation/Prediction_10/node-meta.json: + - nodes/final/Prediction/node-meta.json: cache: false - evaluation_PredictionMetrics_10: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_10/energy_df.csv - - nodes/evaluation/PredictionMetrics_10/forces_df.csv - - nodes/evaluation/PredictionMetrics_10/plots - - nodes/evaluation/PredictionMetrics_10/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_df.csv - - nodes/evaluation/PredictionMetrics_10/stress_hydrostatic_df.csv + - nodes/final/Prediction/atoms.h5 + final_PredictionMetrics: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics + deps: + - nodes/final/Prediction/atoms.h5 + - nodes/final/Prediction/node-meta.json metrics: - - nodes/evaluation/PredictionMetrics_10/deviat_stress.json: + - nodes/final/PredictionMetrics/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_10/energy.json: + - nodes/final/PredictionMetrics/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_10/forces.json: + - nodes/final/PredictionMetrics/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_10/hydro_stress.json: + - nodes/final/PredictionMetrics/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_10/node-meta.json: + - nodes/final/PredictionMetrics/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_10/stress.json: + - nodes/final/PredictionMetrics/stress.json: cache: false - evaluation_ForceDecomposition_10: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_10 - deps: - - nodes/evaluation/Prediction_10/atoms.h5 - - nodes/evaluation/Prediction_10/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_10/histogram.png - - nodes/evaluation/ForceDecomposition_10/rot_force.png - - nodes/evaluation/ForceDecomposition_10/trans_force.png - - nodes/evaluation/ForceDecomposition_10/vib_force.png + - nodes/final/PredictionMetrics/energy_df.csv + - nodes/final/PredictionMetrics/forces_df.csv + - nodes/final/PredictionMetrics/plots + - nodes/final/PredictionMetrics/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics/stress_df.csv + - nodes/final/PredictionMetrics/stress_hydrostatic_df.csv + volume_scan_ASEMD: + cmd: zntrack run ipsuite.nodes.ASEMD --name volume_scan_ASEMD + deps: + - nodes/ASEGeoOpt/model_outs + - nodes/ASEGeoOpt/node-meta.json + - nodes/ASEGeoOpt/trajectory.h5 + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json metrics: - - nodes/evaluation/ForceDecomposition_10/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_10/vib_forces.json: + - nodes/volume_scan/ASEMD/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_10/wasserstein_distance.json: + - nodes/volume_scan/ASEMD/steps_before_stopping.json: cache: false - evaluation_BoxScale_10: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_10 + outs: + - nodes/volume_scan/ASEMD/metrics_dict.csv + - nodes/volume_scan/ASEMD/model + - nodes/volume_scan/ASEMD/trajectory.h5 + params: + - volume_scan_ASEMD + - volume_scan_ASEMD+checker_list+0 + - volume_scan_ASEMD+thermostat + volume_scan_BoxScale: + cmd: zntrack run ipsuite.nodes.BoxScale --name volume_scan_BoxScale deps: - - nodes/AL2_3/ApaxEnsemble/node-meta.json + - nodes/bootstrap_0/EnsembleModel/node-meta.json + - nodes/bootstrap_0/EnsembleModel/uuid.json - nodes/volume_scan/ASEMD/metrics_dict.csv - nodes/volume_scan/ASEMD/model - nodes/volume_scan/ASEMD/node-meta.json - nodes/volume_scan/ASEMD/steps_before_stopping.json - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_10 - - evaluation_BoxScale_10+mapping - outs: - - nodes/evaluation/BoxScale_10/atoms.h5 - - nodes/evaluation/BoxScale_10/energies.csv - - nodes/evaluation/BoxScale_10/energy.png - - nodes/evaluation/BoxScale_10/model metrics: - - nodes/evaluation/BoxScale_10/node-meta.json: + - nodes/volume_scan/BoxScale/node-meta.json: cache: false - evaluation_Prediction_11: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_11 - deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json outs: - - nodes/evaluation/Prediction_11/atoms.h5 + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + params: + - volume_scan_BoxScale + - volume_scan_BoxScale+mapping + volume_scan_CP2KSinglePoint: + cmd: zntrack run ipsuite.nodes.CP2KSinglePoint --name volume_scan_CP2KSinglePoint + deps: + - BASIS_MOLOPT + - GTH_POTENTIALS + - dftd3.dat + - nodes/CP2KSinglePoint/atoms.h5 + - nodes/CP2KSinglePoint/cp2k + - nodes/CP2KSinglePoint/node-meta.json + - nodes/volume_scan/BoxScale/atoms.h5 + - nodes/volume_scan/BoxScale/energies.csv + - nodes/volume_scan/BoxScale/energy.png + - nodes/volume_scan/BoxScale/model + - nodes/volume_scan/BoxScale/node-meta.json metrics: - - nodes/evaluation/Prediction_11/node-meta.json: + - nodes/volume_scan/CP2KSinglePoint/node-meta.json: cache: false - evaluation_PredictionMetrics_11: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_11 + outs: + - nodes/volume_scan/CP2KSinglePoint/atoms.h5 + - nodes/volume_scan/CP2KSinglePoint/cp2k + params: + - cp2k.yaml: + final_AddData: + cmd: zntrack run ipsuite.nodes.AddData --name final_AddData deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json + - data/aimd_360K.extxyz + params: + - final_AddData outs: - - nodes/evaluation/PredictionMetrics_11/energy_df.csv - - nodes/evaluation/PredictionMetrics_11/forces_df.csv - - nodes/evaluation/PredictionMetrics_11/plots - - nodes/evaluation/PredictionMetrics_11/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_df.csv - - nodes/evaluation/PredictionMetrics_11/stress_hydrostatic_df.csv + - nodes/final/AddData/atoms.h5 metrics: - - nodes/evaluation/PredictionMetrics_11/deviat_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/energy.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/forces.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/hydro_stress.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/node-meta.json: - cache: false - - nodes/evaluation/PredictionMetrics_11/stress.json: + - nodes/final/AddData/node-meta.json: cache: false - evaluation_ForceDecomposition_11: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_11 + final_ConfigurationSelection: + cmd: zntrack run ipsuite.nodes.IndexSelection --name final_ConfigurationSelection deps: - - nodes/evaluation/Prediction_11/atoms.h5 - - nodes/evaluation/Prediction_11/node-meta.json + - nodes/final/AddData/atoms.h5 + - nodes/final/AddData/node-meta.json + params: + - final_ConfigurationSelection outs: - - nodes/evaluation/ForceDecomposition_11/histogram.png - - nodes/evaluation/ForceDecomposition_11/rot_force.png - - nodes/evaluation/ForceDecomposition_11/trans_force.png - - nodes/evaluation/ForceDecomposition_11/vib_force.png + - nodes/final/ConfigurationSelection/selected_configurations.json metrics: - - nodes/evaluation/ForceDecomposition_11/node-meta.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/trans_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/vib_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_11/wasserstein_distance.json: + - nodes/final/ConfigurationSelection/node-meta.json: cache: false - evaluation_BoxScale_11: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_11 + final_ConfigurationSelection_1: + cmd: zntrack run ipsuite.nodes.RandomSelection --name final_ConfigurationSelection_1 deps: - - nodes/AL2_4/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 + - nodes/final/ConfigurationSelection/node-meta.json + - nodes/final/ConfigurationSelection/selected_configurations.json params: - - evaluation_BoxScale_11 - - evaluation_BoxScale_11+mapping + - final_ConfigurationSelection_1 outs: - - nodes/evaluation/BoxScale_11/atoms.h5 - - nodes/evaluation/BoxScale_11/energies.csv - - nodes/evaluation/BoxScale_11/energy.png - - nodes/evaluation/BoxScale_11/model + - nodes/final/ConfigurationSelection_1/selected_configurations.json metrics: - - nodes/evaluation/BoxScale_11/node-meta.json: + - nodes/final/ConfigurationSelection_1/node-meta.json: cache: false - evaluation_Prediction_12: - cmd: zntrack run ipsuite.nodes.Prediction --name evaluation_Prediction_12 + final_Prediction_1: + cmd: zntrack run ipsuite.nodes.Prediction --name final_Prediction_1 deps: - - nodes/AL2_2/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_2/CP2KSinglePoint_1/cp2k - - nodes/AL2_2/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/node-meta.json - - nodes/AL2_2/ConfigurationSelection_1/selected_configurations.json - - nodes/AL2_3/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_3/CP2KSinglePoint_1/cp2k - - nodes/AL2_3/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_4/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_4/CP2KSinglePoint_1/cp2k - - nodes/AL2_4/CP2KSinglePoint_1/node-meta.json - - nodes/AL2_5/ApaxEnsemble/node-meta.json - - nodes/AL2_5/CP2KSinglePoint_1/atoms.h5 - - nodes/AL2_5/CP2KSinglePoint_1/cp2k - - nodes/AL2_5/CP2KSinglePoint_1/node-meta.json + - nodes/final/ConfigurationSelection_1/node-meta.json + - nodes/final/ConfigurationSelection_1/selected_configurations.json + - nodes/final/MLModel/model + - nodes/final/MLModel/node-meta.json + - nodes/final/MLModel/test-data.extxyz + - nodes/final/MLModel/train-data.extxyz + - nodes/final/MLModel/training.csv outs: - - nodes/evaluation/Prediction_12/atoms.h5 + - nodes/final/Prediction_1/atoms.h5 metrics: - - nodes/evaluation/Prediction_12/node-meta.json: + - nodes/final/Prediction_1/node-meta.json: cache: false - evaluation_PredictionMetrics_12: - cmd: zntrack run ipsuite.nodes.PredictionMetrics --name evaluation_PredictionMetrics_12 + final_PredictionMetrics_1: + cmd: zntrack run ipsuite.nodes.PredictionMetrics --name final_PredictionMetrics_1 deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json outs: - - nodes/evaluation/PredictionMetrics_12/energy_df.csv - - nodes/evaluation/PredictionMetrics_12/forces_df.csv - - nodes/evaluation/PredictionMetrics_12/plots - - nodes/evaluation/PredictionMetrics_12/stress_deviatoric_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_df.csv - - nodes/evaluation/PredictionMetrics_12/stress_hydrostatic_df.csv + - nodes/final/PredictionMetrics_1/energy_df.csv + - nodes/final/PredictionMetrics_1/forces_df.csv + - nodes/final/PredictionMetrics_1/plots + - nodes/final/PredictionMetrics_1/stress_deviatoric_df.csv + - nodes/final/PredictionMetrics_1/stress_df.csv + - nodes/final/PredictionMetrics_1/stress_hydrostatic_df.csv metrics: - - nodes/evaluation/PredictionMetrics_12/deviat_stress.json: + - nodes/final/PredictionMetrics_1/deviat_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/energy.json: + - nodes/final/PredictionMetrics_1/energy.json: cache: false - - nodes/evaluation/PredictionMetrics_12/forces.json: + - nodes/final/PredictionMetrics_1/forces.json: cache: false - - nodes/evaluation/PredictionMetrics_12/hydro_stress.json: + - nodes/final/PredictionMetrics_1/hydro_stress.json: cache: false - - nodes/evaluation/PredictionMetrics_12/node-meta.json: + - nodes/final/PredictionMetrics_1/node-meta.json: cache: false - - nodes/evaluation/PredictionMetrics_12/stress.json: + - nodes/final/PredictionMetrics_1/stress.json: cache: false - evaluation_ForceDecomposition_12: - cmd: zntrack run ipsuite.nodes.ForceDecomposition --name evaluation_ForceDecomposition_12 + final_ForceDecomposition_1: + cmd: zntrack run ipsuite.nodes.ForceDecomposition --name final_ForceDecomposition_1 deps: - - nodes/evaluation/Prediction_12/atoms.h5 - - nodes/evaluation/Prediction_12/node-meta.json + - nodes/final/Prediction_1/atoms.h5 + - nodes/final/Prediction_1/node-meta.json outs: - - nodes/evaluation/ForceDecomposition_12/histogram.png - - nodes/evaluation/ForceDecomposition_12/rot_force.png - - nodes/evaluation/ForceDecomposition_12/trans_force.png - - nodes/evaluation/ForceDecomposition_12/vib_force.png + - nodes/final/ForceDecomposition_1/histogram.png + - nodes/final/ForceDecomposition_1/rot_force.png + - nodes/final/ForceDecomposition_1/trans_force.png + - nodes/final/ForceDecomposition_1/vib_force.png metrics: - - nodes/evaluation/ForceDecomposition_12/node-meta.json: + - nodes/final/ForceDecomposition_1/node-meta.json: cache: false - - nodes/evaluation/ForceDecomposition_12/rot_forces.json: - cache: false - - nodes/evaluation/ForceDecomposition_12/trans_forces.json: + - nodes/final/ForceDecomposition_1/rot_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_12/vib_forces.json: + - nodes/final/ForceDecomposition_1/trans_forces.json: cache: false - - nodes/evaluation/ForceDecomposition_12/wasserstein_distance.json: + - nodes/final/ForceDecomposition_1/vib_forces.json: cache: false - evaluation_BoxScale_12: - cmd: zntrack run ipsuite.nodes.BoxScale --name evaluation_BoxScale_12 - deps: - - nodes/AL2_5/ApaxEnsemble/node-meta.json - - nodes/volume_scan/ASEMD/metrics_dict.csv - - nodes/volume_scan/ASEMD/model - - nodes/volume_scan/ASEMD/node-meta.json - - nodes/volume_scan/ASEMD/steps_before_stopping.json - - nodes/volume_scan/ASEMD/trajectory.h5 - params: - - evaluation_BoxScale_12 - - evaluation_BoxScale_12+mapping - outs: - - nodes/evaluation/BoxScale_12/atoms.h5 - - nodes/evaluation/BoxScale_12/energies.csv - - nodes/evaluation/BoxScale_12/energy.png - - nodes/evaluation/BoxScale_12/model - metrics: - - nodes/evaluation/BoxScale_12/node-meta.json: + - nodes/final/ForceDecomposition_1/wasserstein_distance.json: cache: false diff --git a/main.ipynb b/main.ipynb index 5fd49bc..6ee4737 100644 --- a/main.ipynb +++ b/main.ipynb @@ -9,7 +9,7 @@ "name": "stdout", "output_type": "stream", "text": [ - "2023-10-23 13:09:34,296 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" + "2023-10-26 14:11:53,307 (DEBUG): Welcome to IPS - the Interatomic Potential Suite!\n" ] } ], @@ -143,11 +143,11 @@ "name": "stderr", "output_type": "stream", "text": [ - "No GPU/TPU found, falling back to CPU. (Set TF_CPP_MIN_LOG_LEVEL=0 and rerun for more info.)\n", - "2023-10-23 13:09:36.391250: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", - "2023-10-23 13:09:36.391273: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", - "2023-10-23 13:09:36.391285: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", - "2023-10-23 13:09:37.188109: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" + "An NVIDIA GPU may be present on this machine, but a CUDA-enabled jaxlib is not installed. Falling back to cpu.\n", + "2023-10-26 14:11:55.535109: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered\n", + "2023-10-26 14:11:55.535128: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered\n", + "2023-10-26 14:11:55.535143: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered\n", + "2023-10-26 14:11:56.322998: W tensorflow/compiler/tf2tensorrt/utils/py_utils.cc:38] TF-TRT Warning: Could not find TensorRT\n" ] } ], @@ -580,6 +580,63 @@ "# Final Model" ] }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "2023-10-26 14:11:59,677 (WARNING): Please run 'dvc add data/aimd_360K.extxyz' to track the file with DVC. Otherwise, it might end up being git tracked.\n" + ] + } + ], + "source": [ + "with project.group(\"final\") as final:\n", + " model = ips.models.MACE(config=\"config/mace.yaml\", data=train_data, test_data=test_data)\n", + " # evaluate the model\n", + " prediction = ips.analysis.Prediction(model=model, data=test_data)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + "\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)\n", + " volume_scan = ips.analysis.BoxScale(\n", + " data=geopt.atoms, mapping=mapping, model=model, start=0.9, data_id=-1\n", + " )\n", + " aimd = ips.AddData(\"data/aimd_360K.extxyz\")\n", + " aimd = ips.configuration_selection.IndexSelection(data=aimd.atoms, indices=slice(2000, None, 1))\n", + " aimd = ips.configuration_selection.RandomSelection(data=aimd.atoms, n_configurations=100)\n", + " prediction = ips.analysis.Prediction(model=model, data=aimd)\n", + " metrics = ips.analysis.PredictionMetrics(data=prediction)\n", + " force_decomposition = ips.analysis.ForceDecomposition(data=prediction)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Deployment" + ] + }, + { + "cell_type": "code", + "execution_count": 14, + "metadata": {}, + "outputs": [], + "source": [ + "with project.group(\"deployment\") as deployment:\n", + " md = ips.calculators.ASEMD(\n", + " model=model,\n", + " data=geopt.atoms,\n", + " data_id=-1,\n", + " thermostat=thermostat,\n", + " steps=10000,\n", + " sampling_rate=1,\n", + " dump_rate=10000,\n", + " )" + ] + }, { "cell_type": "markdown", "metadata": {}, @@ -589,260 +646,23 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": 15, "metadata": {}, "outputs": [ { "name": "stderr", "output_type": "stream", "text": [ - "Running DVC command: 'stage add --name SmilesToAtoms --force ...'\n", - "Running DVC command: 'stage add --name Packmol --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name CP2KSinglePoint --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name ASEGeoOpt --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_MLModel --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "Running DVC command: 'stage add --name AL_0_ASEMD --force ...'\n", - "\u0000" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ConfigurationSelection_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_CP2KSinglePoint_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_0_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_MLModel_1 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" + "Running DVC command: 'stage add --name final_MLModel --force ...'\n" ] }, { "name": "stderr", "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnsembleModel --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", "text": [ "\u0000" ] }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ASEMD --force ...'\n" - ] - }, { "name": "stdout", "output_type": "stream", @@ -854,7 +674,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection --force ...'\n" + "Running DVC command: 'stage add --name final_Prediction --force ...'\n" ] }, { @@ -868,7 +688,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ConfigurationSelection_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition --force ...'\n" ] }, { @@ -882,21 +703,22 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_BoxScale --force ...'\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ - "\u0000" + "\u0000\u0000" ] }, { "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_CP2KSinglePoint_1 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_AddData --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection --force ...'\n" ] }, { @@ -910,2320 +732,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_ForcesUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name AL_1_EnergyUncertaintyHistogram --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - 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evaluation_PredictionMetrics_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_10 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_11 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_11 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_11 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ConfigurationSelection_1 --force ...'\n" ] }, { @@ -3237,22 +746,8 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_Prediction_12 --force ...'\n", - "\u0000Running DVC command: 'stage add --name evaluation_PredictionMetrics_12 --force ...'\n" - ] - }, - { - "name": "stdout", - "output_type": "stream", - "text": [ - "\u0000" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_ForceDecomposition_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_Prediction_1 --force ...'\n", + "\u0000Running DVC command: 'stage add --name final_PredictionMetrics_1 --force ...'\n" ] }, { @@ -3266,7 +761,7 @@ "name": "stderr", "output_type": "stream", "text": [ - "\u0000Running DVC command: 'stage add --name evaluation_BoxScale_12 --force ...'\n" + "\u0000Running DVC command: 'stage add --name final_ForceDecomposition_1 --force ...'\n" ] }, { @@ -3285,7 +780,7 @@ } ], "source": [ - "project.build()" + "project.build(nodes=[final])" ] }, { diff --git a/nodes/deployment/ASEMD/.gitignore b/nodes/deployment/ASEMD/.gitignore new file mode 100644 index 0000000..15e215e --- /dev/null +++ b/nodes/deployment/ASEMD/.gitignore @@ -0,0 +1,3 @@ +/model +/trajectory.h5 +/metrics_dict.csv diff --git a/nodes/deployment/ASEMD/node-meta.json b/nodes/deployment/ASEMD/node-meta.json new file mode 100644 index 0000000..db8e283 --- /dev/null +++ b/nodes/deployment/ASEMD/node-meta.json @@ -0,0 +1 @@ +{"uuid": "3f50843b-69e6-4c09-a913-b4f1d66d5cf0"} \ No newline at end of file diff --git a/nodes/deployment/ASEMD/steps_before_stopping.json b/nodes/deployment/ASEMD/steps_before_stopping.json new file mode 100644 index 0000000..d7d17fc --- /dev/null +++ b/nodes/deployment/ASEMD/steps_before_stopping.json @@ -0,0 +1 @@ +-1 \ No newline at end of file diff --git a/nodes/final/AddData/.gitignore b/nodes/final/AddData/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/AddData/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/AddData/node-meta.json b/nodes/final/AddData/node-meta.json new file mode 100644 index 0000000..75caf4f --- /dev/null +++ b/nodes/final/AddData/node-meta.json @@ -0,0 +1 @@ +{"uuid": "499ac116-a376-488d-a80e-b96a532cb0e7"} \ No newline at end of file diff --git a/nodes/final/BoxScale/node-meta.json b/nodes/final/BoxScale/node-meta.json index e6cd92e..9983d8e 100644 --- a/nodes/final/BoxScale/node-meta.json +++ b/nodes/final/BoxScale/node-meta.json @@ -1 +1 @@ -{"uuid": "dc5328e0-6d98-4a73-9a00-345936b2ad9f"} \ No newline at end of file +{"uuid": "cd5edb15-c930-4e92-8fd8-59827654c729"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection/.gitignore b/nodes/final/ConfigurationSelection/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection/node-meta.json b/nodes/final/ConfigurationSelection/node-meta.json new file mode 100644 index 0000000..34abe05 --- /dev/null +++ b/nodes/final/ConfigurationSelection/node-meta.json @@ -0,0 +1 @@ +{"uuid": "1fa9e0cf-19d2-48bf-979b-61abcca3744a"} \ No newline at end of file diff --git a/nodes/final/ConfigurationSelection_1/.gitignore b/nodes/final/ConfigurationSelection_1/.gitignore new file mode 100644 index 0000000..6e81364 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/.gitignore @@ -0,0 +1 @@ +/selected_configurations.json diff --git a/nodes/final/ConfigurationSelection_1/node-meta.json b/nodes/final/ConfigurationSelection_1/node-meta.json new file mode 100644 index 0000000..4a54060 --- /dev/null +++ b/nodes/final/ConfigurationSelection_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "5e8d4497-c0c4-435b-8724-0591944618aa"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/node-meta.json b/nodes/final/ForceDecomposition/node-meta.json index 0f10432..aefd896 100644 --- a/nodes/final/ForceDecomposition/node-meta.json +++ b/nodes/final/ForceDecomposition/node-meta.json @@ -1 +1 @@ -{"uuid": "dffa2a0c-6f84-4203-975f-b8314d1322b1"} \ No newline at end of file +{"uuid": "fcec50f4-4835-45ed-960d-4ea1bd76898a"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/rot_forces.json b/nodes/final/ForceDecomposition/rot_forces.json index f05736c..869d6e2 100644 --- a/nodes/final/ForceDecomposition/rot_forces.json +++ b/nodes/final/ForceDecomposition/rot_forces.json @@ -1,8 +1,8 @@ { - "rmse": 33.20344930692469, - "mse": 1102.4690458775178, - "mae": 12.099876187706988, - "max": 3058.7898884711262, - "lp4": 0.0955775290871809, - "rrmse": 0.5851743477545717 + "rmse": 32.424098001332325, + "mse": 1051.3221312000028, + "mae": 11.267834779628695, + "max": 3070.1188046557154, + "lp4": 0.09592456701465767, + "rrmse": 0.5714391364605277 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/trans_forces.json b/nodes/final/ForceDecomposition/trans_forces.json index 99da1fa..b2f3c52 100644 --- a/nodes/final/ForceDecomposition/trans_forces.json +++ b/nodes/final/ForceDecomposition/trans_forces.json @@ -1,8 +1,8 @@ { - "rmse": 35.97456924626381, - "mse": 1294.16963245423, - "mae": 13.08195725017285, - "max": 3002.327033062507, - "lp4": 0.09316499791330951, - "rrmse": 0.6134634843111386 + "rmse": 35.34388046461701, + "mse": 1249.1898862971357, + "mae": 12.581929915857735, + "max": 2997.2815548041262, + "lp4": 0.09337363360909484, + "rrmse": 0.6027085386478163 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/vib_forces.json b/nodes/final/ForceDecomposition/vib_forces.json index 67f78af..c03fd4d 100644 --- a/nodes/final/ForceDecomposition/vib_forces.json +++ b/nodes/final/ForceDecomposition/vib_forces.json @@ -1,8 +1,8 @@ { - "rmse": 77.91858610824836, - "mse": 6071.306061108514, - "mae": 42.25831284234515, - "max": 3481.4404457711203, - "lp4": 0.12565919223959018, - "rrmse": 0.11521601489815034 + "rmse": 71.12730423472529, + "mse": 5059.093407699171, + "mae": 33.51905887064661, + "max": 3475.1449620128706, + "lp4": 0.12486226132402788, + "rrmse": 0.10517393799970234 } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition/wasserstein_distance.json b/nodes/final/ForceDecomposition/wasserstein_distance.json index e386aab..a9614cc 100644 --- a/nodes/final/ForceDecomposition/wasserstein_distance.json +++ b/nodes/final/ForceDecomposition/wasserstein_distance.json @@ -1,22 +1,22 @@ { "all": { - "vib": 1.2433949042417908e-06, - "rot": 1.0403453169030267e-05, - "trans": 1.3712571865911708e-05 + "vib": 1.3283561002783145e-06, + "rot": 8.790259481427478e-06, + "trans": 1.2922593170102374e-05 }, "trans": { - "vib": 2.2984474734772506e-06, - "rot": 6.941519443679098e-06, - "trans": 2.105356580904964e-05 + "vib": 2.9821096533769576e-06, + "rot": 5.952590646223443e-06, + "trans": 1.9627838333903453e-05 }, "rot": { - "vib": 1.2336267455708361e-06, - "rot": 1.5274227608366497e-05, - "trans": 2.5418670075597083e-05 + "vib": 1.8683051871609198e-06, + "rot": 1.3148728602979521e-05, + "trans": 2.3550898727356814e-05 }, "vib": { - "vib": 4.091365216865092e-06, - "rot": 7.791289439124463e-06, - "trans": 1.1158799880975973e-05 + "vib": 3.3737306993197457e-06, + "rot": 7.335712849008597e-06, + "trans": 1.1236522865221587e-05 } } \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/.gitignore b/nodes/final/ForceDecomposition_1/.gitignore new file mode 100644 index 0000000..d9fff87 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/.gitignore @@ -0,0 +1,4 @@ +/trans_force.png +/histogram.png +/vib_force.png +/rot_force.png diff --git a/nodes/final/ForceDecomposition_1/node-meta.json b/nodes/final/ForceDecomposition_1/node-meta.json new file mode 100644 index 0000000..3b85c48 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "8518b2fa-e9dd-4dc2-b9f3-9f43655d6ae9"} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/rot_forces.json b/nodes/final/ForceDecomposition_1/rot_forces.json new file mode 100644 index 0000000..ffc310c --- /dev/null +++ b/nodes/final/ForceDecomposition_1/rot_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 34.82823574200007, + "mse": 1213.006004900331, + "mae": 17.244451827378082, + "max": 901.374056333251, + "lp4": 0.03904100533594693, + "rrmse": 0.8051943350385972 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/trans_forces.json b/nodes/final/ForceDecomposition_1/trans_forces.json new file mode 100644 index 0000000..9d5f827 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/trans_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 37.874281438702404, + "mse": 1434.4611944980372, + "mae": 17.07246944728357, + "max": 1218.1031864809618, + "lp4": 0.045141448963296534, + "rrmse": 0.8234432910433176 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/vib_forces.json b/nodes/final/ForceDecomposition_1/vib_forces.json new file mode 100644 index 0000000..c36492c --- /dev/null +++ b/nodes/final/ForceDecomposition_1/vib_forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 126.41332334523283, + "mse": 15980.328319186387, + "mae": 74.56083801456678, + "max": 1612.591969610962, + "lp4": 0.11658613994716914, + "rrmse": 0.15308467400138145 +} \ No newline at end of file diff --git a/nodes/final/ForceDecomposition_1/wasserstein_distance.json b/nodes/final/ForceDecomposition_1/wasserstein_distance.json new file mode 100644 index 0000000..8107023 --- /dev/null +++ b/nodes/final/ForceDecomposition_1/wasserstein_distance.json @@ -0,0 +1,22 @@ +{ + "all": { + "vib": 2.105182742828326e-06, + "rot": 0.00011734171965819271, + "trans": 0.0001230615910041495 + }, + "trans": { + "vib": 2.368271694084893e-06, + "rot": 0.0001040341315038456, + "trans": 0.0001468475363671582 + }, + "rot": { + "vib": 2.467626849824279e-06, + "rot": 0.00014132028750983488, + "trans": 0.00010920286893721109 + }, + "vib": { + "vib": 4.015306037065211e-06, + "rot": 0.00018368969425082448, + "trans": 6.60681792493652e-05 + } +} \ No newline at end of file diff --git a/nodes/final/MLModel/.gitignore b/nodes/final/MLModel/.gitignore index 4a21a08..ce4c786 100644 --- a/nodes/final/MLModel/.gitignore +++ b/nodes/final/MLModel/.gitignore @@ -9,3 +9,6 @@ /metrics_epoch.csv /model /train.extxyz +/training.csv +/test-data.extxyz +/train-data.extxyz diff --git a/nodes/final/MLModel/node-meta.json b/nodes/final/MLModel/node-meta.json new file mode 100644 index 0000000..d605e44 --- /dev/null +++ b/nodes/final/MLModel/node-meta.json @@ -0,0 +1 @@ +{"uuid": "2f62516d-d9c7-4127-9935-f2d90f78d0e2"} \ No newline at end of file diff --git a/nodes/final/Prediction/node-meta.json b/nodes/final/Prediction/node-meta.json index 37b34fd..e1b8aff 100644 --- a/nodes/final/Prediction/node-meta.json +++ b/nodes/final/Prediction/node-meta.json @@ -1 +1 @@ -{"uuid": "5a6c3711-47a8-43db-90ef-5b18c9380a6d"} \ No newline at end of file +{"uuid": "1edd46d3-a07b-4775-92bb-d1c010321c1a"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/deviat_stress.json b/nodes/final/PredictionMetrics/deviat_stress.json index 88432d0..f2a0b79 100644 --- a/nodes/final/PredictionMetrics/deviat_stress.json +++ b/nodes/final/PredictionMetrics/deviat_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.00019066720916778736, - "mse": 3.635398465183278e-08, - "mae": 0.00014026115344043416, - "max": 0.0009583366719103092, - "lp4": 1.7071061473333527e-06, - "rrmse": 0.10728610792707423 + "rmse": 0.00014914968288886872, + "mse": 2.2245627905850098e-08, + "mae": 9.973383072781494e-05, + "max": 0.0010427605576695982, + "lp4": 1.546848714019891e-06, + "rrmse": 0.08392470339051619 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/energy.json b/nodes/final/PredictionMetrics/energy.json index 7015662..1857b34 100644 --- a/nodes/final/PredictionMetrics/energy.json +++ b/nodes/final/PredictionMetrics/energy.json @@ -1,8 +1,8 @@ { - "rmse": 2.213802535370328, - "mse": 4.900921665612093, - "mae": 1.9407722632185878, - "max": 4.812930954445619, - "lp4": 0.08160489975396622, - "rrmse": 0.1953431850044434 + "rmse": 0.30910064261019926, + "mse": 0.09554320726203813, + "mae": 0.2464884367178283, + "max": 0.7987744447455043, + "lp4": 0.012264113130430307, + "rrmse": 0.027274656637022922 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/forces.json b/nodes/final/PredictionMetrics/forces.json index c7e448a..609d6ba 100644 --- a/nodes/final/PredictionMetrics/forces.json +++ b/nodes/final/PredictionMetrics/forces.json @@ -1,8 +1,8 @@ { - "rmse": 107.24520134361879, - "mse": 11501.533211233334, - "mae": 46.02709729453343, - "max": 7660.761026301045, - "lp4": 0.23468932447768467, - "rrmse": 0.14387531252560778 + "rmse": 101.87655453343054, + "mse": 10378.832363603047, + "mae": 35.87999906820573, + "max": 7646.019872425804, + "lp4": 0.2348618246553819, + "rrmse": 0.13667297873371548 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/hydro_stress.json b/nodes/final/PredictionMetrics/hydro_stress.json index cead9fb..8fed6db 100644 --- a/nodes/final/PredictionMetrics/hydro_stress.json +++ b/nodes/final/PredictionMetrics/hydro_stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0011307787821003023, - "mse": 1.278660654048243e-06, - "mae": 0.0010765052130444427, - "max": 0.002636701193138452, - "lp4": 3.787322013051269e-05, - "rrmse": 0.12984951764420075 + "rmse": 0.0003670546449501681, + "mse": 1.3472911237949397e-07, + "mae": 0.0002318492660894127, + "max": 0.0017900637716909721, + "lp4": 1.975014931960139e-05, + "rrmse": 0.04214959579212815 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/node-meta.json b/nodes/final/PredictionMetrics/node-meta.json index fb6ec02..1c695b7 100644 --- a/nodes/final/PredictionMetrics/node-meta.json +++ b/nodes/final/PredictionMetrics/node-meta.json @@ -1 +1 @@ -{"uuid": "56a319f8-ecf4-4038-9862-9192090d81f4"} \ No newline at end of file +{"uuid": "4a412ed5-9dfc-4ff0-a82b-e34db2f1757d"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics/stress.json b/nodes/final/PredictionMetrics/stress.json index 674c903..04b112a 100644 --- a/nodes/final/PredictionMetrics/stress.json +++ b/nodes/final/PredictionMetrics/stress.json @@ -1,8 +1,8 @@ { - "rmse": 0.0006801280781352242, - "mse": 4.625742026679137e-07, - "mae": 0.0004475312851149089, - "max": 0.0027381063882959537, - "lp4": 5.700115956031479e-06, - "rrmse": 0.12097596523735125 + "rmse": 0.00025914345840161217, + "mse": 6.715533203234809e-08, + "mae": 0.00014988953683776852, + "max": 0.0019377638842520656, + "lp4": 3.0472480460132504e-06, + "rrmse": 0.04609445047620475 } \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/.gitignore b/nodes/final/PredictionMetrics_1/.gitignore new file mode 100644 index 0000000..7274128 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/.gitignore @@ -0,0 +1,6 @@ +/energy_df.csv +/forces_df.csv +/stress_deviatoric_df.csv +/plots +/stress_df.csv +/stress_hydrostatic_df.csv diff --git a/nodes/final/PredictionMetrics_1/deviat_stress.json b/nodes/final/PredictionMetrics_1/deviat_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/deviat_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/energy.json b/nodes/final/PredictionMetrics_1/energy.json new file mode 100644 index 0000000..b0bba6e --- /dev/null +++ b/nodes/final/PredictionMetrics_1/energy.json @@ -0,0 +1,8 @@ +{ + "rmse": 23.50650874969219, + "mse": 552.5559535993556, + "mae": 23.484966472176893, + "max": 25.987293092228356, + "lp4": 0.7447045946460149, + "rrmse": 9.950133982236045 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/forces.json b/nodes/final/PredictionMetrics_1/forces.json new file mode 100644 index 0000000..75af920 --- /dev/null +++ b/nodes/final/PredictionMetrics_1/forces.json @@ -0,0 +1,8 @@ +{ + "rmse": 145.66190043834672, + "mse": 21217.389239310833, + "mae": 82.11304105882641, + "max": 3294.5446371922762, + "lp4": 0.11229108446530714, + "rrmse": 0.20041134344596775 +} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/hydro_stress.json b/nodes/final/PredictionMetrics_1/hydro_stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/hydro_stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/node-meta.json b/nodes/final/PredictionMetrics_1/node-meta.json new file mode 100644 index 0000000..10f42ca --- /dev/null +++ b/nodes/final/PredictionMetrics_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "df891386-2f1d-4012-82b4-30f25f409294"} \ No newline at end of file diff --git a/nodes/final/PredictionMetrics_1/stress.json b/nodes/final/PredictionMetrics_1/stress.json new file mode 100644 index 0000000..9e26dfe --- /dev/null +++ b/nodes/final/PredictionMetrics_1/stress.json @@ -0,0 +1 @@ +{} \ No newline at end of file diff --git a/nodes/final/Prediction_1/.gitignore b/nodes/final/Prediction_1/.gitignore new file mode 100644 index 0000000..588760b --- /dev/null +++ b/nodes/final/Prediction_1/.gitignore @@ -0,0 +1 @@ +/atoms.h5 diff --git a/nodes/final/Prediction_1/node-meta.json b/nodes/final/Prediction_1/node-meta.json new file mode 100644 index 0000000..ac3ca17 --- /dev/null +++ b/nodes/final/Prediction_1/node-meta.json @@ -0,0 +1 @@ +{"uuid": "b08d2746-1a35-4637-bba5-5b58dbce5fa5"} \ No newline at end of file diff --git a/params.yaml b/params.yaml index 0d7571e..f9aceb1 100644 --- a/params.yaml +++ b/params.yaml @@ -911,6 +911,21 @@ bootstrap_1_ConfigurationSelection_1: bootstrap_1_ConfigurationSelection_2: n_configurations: 20 seed: 1234 +deployment_ASEMD: + data_id: -1 + dump_rate: 10000 + pop_last: false + repeat: + - 1 + - 1 + - 1 + sampling_rate: 1 + steps: 10000 + use_momenta: false +deployment_ASEMD+thermostat: + friction: 0.01 + temperature: 298.15 + time_step: 0.5 evaluation_BoxScale: data_id: -1 num: 50 @@ -1002,6 +1017,29 @@ evaluation_BoxScale_9: stop: 1.7 evaluation_BoxScale_9+mapping: frozen: false +final_AddData: + lines_to_read: null +final_BoxScale: + data_id: -1 + num: 100 + start: 0.9 + stop: 2.0 +final_BoxScale+mapping: + frozen: false +final_ConfigurationSelection: + indices: + _type: slice + value: + start: 2000 + step: 1 + stop: null +final_ConfigurationSelection_1: + n_configurations: 100 + seed: 1234 +final_MLModel: + use_energy: true + use_forces: true + use_stresses: false volume_scan_ASEMD: data_id: -1 dump_rate: 1000 diff --git a/zntrack.json b/zntrack.json index e783cc3..bf91edb 100644 --- a/zntrack.json +++ b/zntrack.json @@ -14285,5 +14285,754 @@ "_type": "pathlib.Path", "value": "nodes/evaluation_BoxScale_12+mapping" } + }, + "deployment_ASEMD": { + "checker_list": null, + "constraint_list": null, + "data": { + "_type": "znflow.Connection", + "value": { + "instance": { + "_type": "zntrack.Node", + "value": { + "module": "ipsuite.nodes", + "cls": "ASEGeoOpt", + "name": "ASEGeoOpt", + "remote": null, + "rev": null + } + }, + "attribute": "atoms", + "item": null + } + }, + 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