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Pull requests: ddmms/ml-peg

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Pull requests list

Add WiSE electrolyte benchmark (density, X-ray S(q), Li-O RDF)
#445 opened Apr 3, 2026 by LucaBrugnoli • Draft
4 of 5 tasks
1
1
Update Orb new model Proposals and suggestions for new models to test
#443 opened Apr 2, 2026 by ElliottKasoar Loading…
1 task done
Add navigation sidebar and pages enhancement New feature or request
#441 opened Apr 1, 2026 by ElliottKasoar Loading…
1 task done
2
1
Split vacancies benchmark new benchmark Proposals and suggestions for new benchmarks
#437 opened Mar 23, 2026 by ThomasWarford • Draft
1 of 5 tasks
5
Add HPHT_CH4_H2O free energy profile of proton hopping benchmark new benchmark Proposals and suggestions for new benchmarks
#436 opened Mar 23, 2026 by ThomasThevenet Loading…
4 of 5 tasks
Add tags to ingested tests and provide dedicated tabs
#434 opened Mar 18, 2026 by joehart2001 • Draft
1 task done
1
2
Feat/add folmsbee conformer benchmark new benchmark Proposals and suggestions for new benchmarks
#429 opened Mar 16, 2026 by lwehrhan Loading…
4 of 5 tasks
1
3
Bond dissociation energy benchmark new benchmark Proposals and suggestions for new benchmarks
#426 opened Mar 12, 2026 by gelzinyte Loading…
5 tasks done
1
1
Volume scans going to very high densities new benchmark Proposals and suggestions for new benchmarks
#421 opened Mar 10, 2026 by JPDarby Loading…
5 tasks done
1
download button for csv, png, svg - attempt 2 enhancement New feature or request
#420 opened Mar 10, 2026 by joehart2001 Loading…
1 task done
1
2
Add superacid HF/SbF5 density benchmark Ref #379 new benchmark Proposals and suggestions for new benchmarks
#410 opened Mar 5, 2026 by mattiaperr • Draft
3 of 5 tasks
1
11
Adding cleavage benchmarks new benchmark Proposals and suggestions for new benchmarks
#404 opened Mar 4, 2026 by vue1999 Loading…
5 tasks done
1
37
Plutonium Dioxide benchmark new benchmark Proposals and suggestions for new benchmarks
#396 opened Mar 1, 2026 by williamdavie Loading…
5 tasks done
1
18
Setup solid-state electrolytes benchmark new benchmark Proposals and suggestions for new benchmarks
#394 opened Feb 26, 2026 by ThiagoReschutzegger Loading…
5 tasks done
1
9
Metal surface reconstuctions benchmark new benchmark Proposals and suggestions for new benchmarks
#392 opened Feb 25, 2026 by Felixrccs Loading…
5 tasks done
12
Add Ti64 and diamond phonon benchmarks new benchmark Proposals and suggestions for new benchmarks
#391 opened Feb 24, 2026 by 7radians Loading…
6 tasks done
1
New benchmark: Elemental Transition Metals Vacancy Formation Energies new benchmark Proposals and suggestions for new benchmarks
#390 opened Feb 23, 2026 by alxdr-peuch Loading…
5 tasks done
1
Element filtering enhancement New feature or request
#368 opened Feb 16, 2026 by joehart2001 • Draft
1 task done
1
1
Aqueous Iron Chloride Oxidation States lr new benchmark Proposals and suggestions for new benchmarks
#360 opened Feb 11, 2026 by PKourtis Loading…
4 of 5 tasks
1
33
Low dimensional benchmark new benchmark Proposals and suggestions for new benchmarks
#355 opened Feb 9, 2026 by JonathanSchmidt1 Loading…
5 tasks done
1
ethanol-water density curves new benchmark Proposals and suggestions for new benchmarks
#353 opened Feb 7, 2026 by arnon-1 Loading…
5 tasks done
1
6
NEB surface reaction new benchmark Proposals and suggestions for new benchmarks
#350 opened Feb 6, 2026 by jungsdao Loading…
5 tasks done
1
12
Water slab dipoles new benchmark Proposals and suggestions for new benchmarks
#349 opened Feb 5, 2026 by MandyHoffmann Loading…
5 tasks done
1
16
Adding benchmarks for iron new benchmark Proposals and suggestions for new benchmarks
#345 opened Feb 4, 2026 by ttompa Loading…
5 tasks done
1
Added benchmark CRBH20 reaction energy barriers dataset new benchmark Proposals and suggestions for new benchmarks
#343 opened Feb 4, 2026 by Quantumplations Loading…
5 tasks done
1
ProTip! What’s not been updated in a month: updated:<2026-03-04.