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CederGroupHub
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chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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Dispersion
#192
ajhoffman1229
opened
2 days ago
0
Pr 189
#190
BowenD-UCB
closed
1 week ago
0
Create py.typed
#189
Andrew-S-Rosen
closed
1 week ago
2
[Feature Request]: Add dispersion to ASE calculator
#188
ajhoffman1229
opened
1 week ago
7
[Bug]: Bug on saving result to ASE database file
#187
thatstar
opened
1 week ago
0
Build against NumPy 2.0
#184
DanielYang59
opened
2 weeks ago
6
[Bug]: MPS out of memory error when using cpu device
#181
ElliottKasoar
closed
1 month ago
1
Use return type `typing_extensions.Self` for class methods
#179
janosh
closed
1 month ago
0
[Bug]: Error for Isolated atoms
#176
chiang-yuan
closed
1 month ago
1
[Bug]: file not found
#173
Anurag058-ai
closed
1 month ago
1
Add keyword `wandb_log_freq: LogFreq = LogEachBatch` to `Trainer.train()`
#170
janosh
closed
1 month ago
0
Fix `KeyError: 'decay_fraction'` and `TypeError: Object of type int64 is not JSON serializable`
#169
janosh
closed
2 months ago
0
[Bug]: Error when loading trainer state using trainer.load
#168
naveenmohandas
closed
2 months ago
3
Add `wandb` logging support to `Trainer` class
#166
janosh
closed
2 months ago
2
[FineTuning]
#165
sunjiwon
closed
2 months ago
2
Change default `CHGnet.load(check_cuda_mem: bool)` to `False`
#164
janosh
closed
2 months ago
0
[Bug]: VASP labels Parsing issue
#163
danialWang
opened
2 months ago
2
Add CI run with `uv install --resolution=lowest`
#162
janosh
opened
2 months ago
0
Fix release CI
#161
janosh
closed
2 months ago
0
[Bug]: `pip install chgnet` failed
#160
DanielYang59
closed
2 months ago
10
Bump min ASE to 3.23.0
#159
janosh
closed
2 months ago
0
`ruff` fixes + type annotations
#156
janosh
closed
3 months ago
1
[Feature Request]: add option to disable data shuffle in `chgnet/data/dataset.py`
#153
xiaochendu
closed
4 months ago
2
Fix "Failed to CreateArtifact" on release
#152
janosh
closed
4 months ago
0
Fix `eslint`
#151
janosh
closed
4 months ago
0
Fix `parse_vasp_dir` if no magmoms
#148
janosh
closed
4 months ago
0
[Bug]: vasp_utils.py , parse_vasp_dir function gives me error when parsing file.
#147
ignaciomigliaro
closed
4 months ago
2
[Bug]: issue with cuda device allocation on HPC
#145
ajhoffman1229
closed
5 months ago
7
Out-of-memory when finetuning large datasets with graphs
#144
YouCanNotKnow
closed
5 months ago
1
Add Python 3.12 to officially supported versions and test in CI
#139
janosh
closed
5 months ago
0
[Bug]: License issue
#136
GuillaumeQuenneville
closed
5 months ago
1
Use new `uv` package manager to install deps in CI
#133
janosh
closed
5 months ago
0
Revert `torch.det` for MPS support
#132
tsihyoung
closed
5 months ago
3
Use MPS backend if available and `use_device=None`, add `CHGNET_DEVICE` env var
#131
janosh
closed
5 months ago
0
Use `torch.det` to calculate volumes
#130
tsihyoung
closed
6 months ago
2
`ase.filters` `ModuleNotFoundError` in example notebook
#127
kaijiz
closed
6 months ago
9
Pretraining hyperparameters for CHGNet
#126
shuix007
closed
6 months ago
1
[Bug]: pypi release 0.2.0 doesn't match GitHub release
#125
mwolinska
closed
5 months ago
6
Add `assign_magmoms=True` keyword to `StructOptimizer.relax()`
#124
janosh
closed
6 months ago
0
choice of pair_style in LAMMPS
#123
rvillarparajo
closed
6 months ago
2
Fix release CI
#122
janosh
closed
6 months ago
1
out-of-memory issue
#119
eric-yu-zhu
closed
6 months ago
1
Issue with ASE
#118
lkasillas
closed
6 months ago
2
[Feature Request]: .xyz problem using ASE writer from .traj to .xyz (.traj generated by CHGNET)
#117
caralvijo
closed
6 months ago
2
`cuda_devices_sorted_by_free_mem()` return [] if `not torch.cuda.is_available()`
#115
janosh
closed
7 months ago
0
Fix `solve_charge_by_mag()` using wrong key in `structure.site_properties.get('final_magmom')`
#114
janosh
closed
7 months ago
0
[Bug]: magmom is None
#113
emilannevelink
closed
7 months ago
1
Update dynamics.py
#109
zhongpc
closed
8 months ago
2
problem with ase.filters
#107
Atefeh-Yadegarifard
closed
8 months ago
1
Drop `__all__`
#106
janosh
closed
8 months ago
0
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