Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF)#445
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LucaBrugnoli wants to merge 1 commit intoddmms:mainfrom
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Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF)#445LucaBrugnoli wants to merge 1 commit intoddmms:mainfrom
LucaBrugnoli wants to merge 1 commit intoddmms:mainfrom
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Three sub-benchmarks for 21 m LiTFSI/H2O with 6 MLIP models (matpes-r2scan, mace-mpa-0-medium, mace-omat-0-medium, mace-mp-0b3, mace-mh-1-omat, mace-mh-1-omol): - NPT density vs Gilbert et al. JCED 2017 - X-ray structure factor S(q) vs SAXS experiment - Li-O RDF coordination numbers vs Watanabe et al. JPCB 2021
Author
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@joehart2001 The code and analysis are complete. The remaining step I think is uploading the trajectory data to |
Collaborator
Hi @LucaBrugnoli thanks for the PR! The easiest way is to attach a zip file containing your data to this PR and I can upload it. Hopefully that works |
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Pre-review checklist for PR author
Summary
New benchmark for 21 molal LiTFSI/H₂O water-in-salt electrolyte (WiSE), evaluating MLIP foundation models on three
experimental observables:
(2017)
(2021). Computed via dynasor.
(2021)
Further details on the simulation protocol and MLIP assessment for this system: L. Brugnoli, arXiv:2603.22099
(2026).
Linked issue
Resolves #304
Progress
Note: Trajectory data (~500 MB, extxyz) needs to be uploaded to the ml-peg S3 bucket. Data files are available on
request.
Testing
Tested on 6 models:
matpes-r2scan,mace-mpa-0-medium,mace-omat-0-medium,mace-mp-0b3,mace-mh-1-omat,mace-mh-1-omol.Requirement: ASE < 3.28 (3.28.0 has a bug in
ase.io.extxyz.ixyzchunks). Tests run with--noconftest.New decorators/callbacks
No new callbacks required. The RDF app uses existing
plot_from_table_columnfrom ml-peg utils.