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Pull requests: ACEsuit/mace

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Pull requests list

MaceTorchSimModel support multi-head models via head parameter
#1404 opened Mar 9, 2026 by janosh Loading…
Fix wandb handling of functions in arguement
#1402 opened Mar 7, 2026 by Pragalbhv Loading…
1
torch.compile with reduce-overhead + GatedNonLinearity Reimplementation
#1398 opened Mar 5, 2026 by ilyes319 Loading…
7 tasks done
Fix non-periodic cell construction in get_neighborhood
#1395 opened Mar 3, 2026 by LarsSchaaf • Draft
11
permit first block to be non-linear in 'MACE'-type models
#1394 opened Mar 3, 2026 by theochemtheo Loading…
add use_edge_irreps_first arg
#1392 opened Mar 2, 2026 by theochemtheo Loading…
Fix wandb logging on rank>0 and add eval debug instrumentation
#1391 opened Mar 2, 2026 by ilyes319 Loading…
1 of 2 tasks
Add first party support for MACE TorchSim Model Interface
#1387 opened Feb 28, 2026 by abhijeetgangan Loading…
CI tooling speedup.
#1378 opened Feb 23, 2026 by CompRhys Loading…
Partial hessian
#1338 opened Jan 24, 2026 by Phorbol Loading…
eval_configs: fix node energies bug, simplify force handling
#1327 opened Jan 9, 2026 by ThomasWarford Loading…
1
fix readme
#1326 opened Jan 8, 2026 by miluchen Loading…
1
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…
Undo incorrect removal of filtering of missing data for some per-atom quantities
#1293 opened Nov 26, 2025 by bernstei Loading…
2
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…
8
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
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
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