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Pull requests: ACEsuit/mace

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Pull requests list

Correct assignment of head
#761 opened Dec 20, 2024 by beckobert Loading…
change default mp model to mpa model+bump version
#758 opened Dec 18, 2024 by ilyes319 Loading…
test against various python versions
#696 opened Nov 14, 2024 by alinelena Loading…
use .4g as format gives better float representation for numbers in tr…
#679 opened Nov 9, 2024 by alinelena Loading…
4
Cluster force
#675 opened Nov 6, 2024 by LarsSchaaf Loading…
8
Refactor data module
#674 opened Nov 6, 2024 by ilyes319 Loading…
1
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…
6
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…
5
bugfix for multigpu training using main branch
#599 opened Sep 18, 2024 by chiang-yuan Loading…
add support training with OpenMPI
#586 opened Sep 6, 2024 by thangckt Loading…
improved selection of configs for multihead pretrained head
#570 opened Aug 26, 2024 by bernstei Loading…
2
Ruff linter
#537 opened Jul 29, 2024 by CompRhys Loading…
7
foundations models is incorrect term of art
#536 opened Jul 27, 2024 by CompRhys Loading…
Calculate virials and stress with vectors to get atomic virial
#528 opened Jul 21, 2024 by pobo95 Loading…
2
Adding parameters to optimizer automatically
#526 opened Jul 19, 2024 by LarsSchaaf Loading…
1
Fix a bug in setting up loss function for stochastic weight averaging (swa)
#504 opened Jul 8, 2024 by Zhigang-dev Loading…
add a check for average E0s in the argument parsing
#478 opened Jun 20, 2024 by RokasEl Loading…
Clean up xyz vs. h5 config file parsing
#462 opened Jun 12, 2024 by bernstei Loading…
Support large dataset preprocessing
#452 opened Jun 6, 2024 by chiang-yuan Loading…
2
add init_latest argument
#375 opened Apr 12, 2024 by hsulab Loading…
Implement per node target fitting
#173 opened Sep 26, 2023 by davkovacs Loading…
Make CPU saving default
#130 opened Jul 11, 2023 by ilyes319 Loading…
Refactor MACE subclasses - reduce code duplication & clearer logic
#97 opened Apr 2, 2023 by stenczelt • Draft
12
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