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Pull requests: ACEsuit/mace

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Pull requests list

Undo incorrect removal of filtering of missing data for some per-atom quantities
#1293 opened Nov 26, 2025 by bernstei Loading…
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…
Add option to freeze weights
#1258 opened Nov 3, 2025 by vue1999 Loading…
5
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…
3
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
Fix some problems with preprocessed datasets
#761 opened Dec 20, 2024 by beckobert Loading…
Updated draft of per-node atomic feature fitting.
#669 opened Nov 1, 2024 by JeremyThorn Loading…
Add KAN readout options for MACE with possible better accuracy
#655 opened Oct 24, 2024 by Hongyu-yu Loading…
8
Added some parameter in eval_mu_alpha.py
#636 opened Oct 12, 2024 by pouilhood Loading…
Last-layer prediction rigidity (LLPR)-based uncertainty quantification for MACE
#601 opened Sep 20, 2024 by SanggyuChong Loading…
6
Calculate virials and stress with vectors to get atomic virial
#528 opened Jul 21, 2024 by pobo95 Loading… Merge multi-head finetuning + very large training support
10
Adding parameters to optimizer automatically
#526 opened Jul 19, 2024 by LarsSchaaf Loading…
1
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