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Pull requests: ACEsuit/mace

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Pull requests list

eval_configs: fix node energies bug, simplify force handling
#1327 opened Jan 9, 2026 by ThomasWarford Loading…
fix readme
#1326 opened Jan 8, 2026 by miluchen Loading…
1
ENH update import path for ExpCellFilter in test_calculator
#1321 opened Dec 30, 2025 by stenczelt Loading…
2
support specific files by glob
#1313 opened Dec 24, 2025 by link89 Loading…
fix unused parameters error for distributed training with multihead
#1311 opened Dec 18, 2025 by bernstei Loading…
1
Write files only from root process when distributed
#1310 opened Dec 18, 2025 by bernstei Loading…
1
1
Feat/batched nl
#1299 opened Dec 4, 2025 by venkatkapil24 Loading…
Merge LoRA weights back into base model
#1297 opened Dec 1, 2025 by ttompa • Draft
Undo incorrect removal of filtering of missing data for some per-atom quantities
#1293 opened Nov 26, 2025 by bernstei Loading…
2
Add 'estimated' E0s option for finetuning foundation models
#1289 opened Nov 20, 2025 by vue1999 • Draft
Develop
#1272 opened Nov 11, 2025 by ilyes319 Loading…
feat: add Multiple-Instance Learning (conjunctive) pooling option to MACE
#1251 opened Oct 29, 2025 by JIABI Loading…
[DRAFT] AddingMagneticMACE
#1244 opened Oct 24, 2025 by CheukHinHoJerry Loading…
6
[DRAFT] Add partial charge prediction to EnergyDipoleMACE
#1185 opened Sep 16, 2025 by jan-vavrin Loading…
1
Add CUEQ Parameterization to test_benchmark.py
#1184 opened Sep 15, 2025 by ThomasWarford Loading…
4
Add MACEField: train, finetune, and infer electric-field responses (polarization, BECs, polarizability) from energy
#1177 opened Sep 12, 2025 by Neutrino155 Loading…
6
Fix for ASE MACE calculator failures with TorchScript on ROCm
#1044 opened Jun 30, 2025 by 7radians Loading…
5
Isolate dtypes
#1009 opened Jun 9, 2025 by CompRhys Loading…
19
add config for options fine tuning selections
#932 opened Apr 25, 2025 by alinelena Loading…
27
Virials log
#922 opened Apr 16, 2025 by vue1999 • Draft
2
Making MACE using cuEquivariance work with Torch Script
#871 opened Mar 16, 2025 by cbatton Loading…
1
Add a BatchRelaxer to speed up geometry optimisation of many small structures
#854 opened Mar 10, 2025 by zhubonan • Draft
4 tasks
1
Updating calculator weights from checkpoints
#845 opened Mar 6, 2025 by LarsSchaaf • Draft
3
mace-freeze merge
#830 opened Feb 24, 2025 by 7radians Loading…
3
Multihead committees
#800 opened Jan 23, 2025 by beckobert • Draft
1 of 5 tasks
4
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