materialsvirtuallab matgl issues

materialsvirtuallab / matgl

Graph deep learning library for materials

BSD 3-Clause "New" or "Revised" License

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issues

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Improve the implementation of three-body interactions in M3GNet

#282 kenko911 closed 3 hours ago
1
Better Documentation for M3GNet potential training with stresses

#281 kenko911 closed 1 week ago
1
Issue with Stress training

#280 matthewkuner closed 1 week ago
1
How to deal with some labels missing?

#279 matthewkuner closed 1 week ago
1
Improve the coverage in MLP_norm class

#278 kenko911 closed 1 week ago
1
Improve SO3Net model class coverage and simplify TensorNet implementation

#277 kenko911 closed 1 week ago
1
Improve the TensorNet model class coverage

#276 kenko911 closed 1 week ago
1
FrechetCellFilter is added for variable cell relaxation in Relaxer class

#275 kenko911 closed 1 week ago
1
[Bug]: replace deprecated `ExpCellFilter`

#274 janosh closed 1 week ago
2
Matgl depends on torch==2.2.1

#273 Badasper closed 1 week ago
2
FYI: There are no 1.1.2 PyPI wheels

#269 Andrew-S-Rosen closed 3 weeks ago
1
[Feature Request]: Update `pytorch_lightning` to `lightning`

#268 CompRhys closed 3 weeks ago
1
Move AtomRef Fitting to numpy to avoid bug

#267 BowenD-UCB closed 1 month ago
3
NVE ensemble is added

#266 kenko911 closed 1 month ago
1
Bump rexml from 3.2.5 to 3.2.8 in /docs

#265 dependabot[bot] closed 1 month ago
0
[Bug]: Finetuned model is worse than pretrained model

#264 bfocassio closed 1 month ago
24
Update pytorch-lightning

#263 kenko911 closed 1 month ago
1
Bump nokogiri from 1.16.2 to 1.16.5 in /docs

#262 dependabot[bot] closed 1 month ago
0
Increase more code coverage in _chgnet.py

#261 kenko911 closed 1 month ago
1
Fixed the warning in _basis.py and increase code coverage

#260 kenko911 closed 1 month ago
1
Ensure `free_energy` property is a `float` and not `np.array(float)`

#259 Andrew-S-Rosen closed 1 month ago
2
UserWarrning in `_basis.py`

#258 Andrew-S-Rosen closed 1 month ago
1
Update pyproject.toml and requirements.txt for dgl-2.x

#257 kenko911 closed 1 month ago
1
[Bug]: RMSE and MAE are the same in the outputted test metric

#256 YuanbinLiu closed 1 month ago
3
[Bug]: pypi/release version not consistent with git repo for models

#255 JosephMontoya-TRI closed 1 month ago
2
[Bug]: GPU utilization low and multi-core CPU utilization only around 100% during training

#254 hchenglab closed 1 month ago
1
Included more united tests to improve code coverage

#253 kenko911 closed 1 month ago
1
Update the model version of Potential class in pretrained models

#252 kenko911 closed 1 month ago
1
[Question] M3GNet finetuning and MD

#251 jhkimmmmm closed 1 month ago
2
[Bug]: ValueError: Bad serialized model or bad model name. It is possible that you have an older model cached. Please clear your cache by running `python -c "import matgl; matgl.clear_cache()"`

#250 HarshaSatyavardhan closed 2 months ago
3
[Feature Request]: change the home page info in your page

#248 FUVHasagi closed 2 months ago
0
Fix jupyter notebook for M3GNet property model and MLIP training

#247 kenko911 closed 3 months ago
1
[Bug]: AttributeError: 'M3GNet' object has no attribute 'calc_stresses'

#246 dream123321 closed 3 months ago
1
[Bug]: Getting ValueError due to run "Training a M3GNet Formation Energy Model with PyTorch Lightning.ipynb" without any change in code.

#245 Sunests closed 3 months ago
2
Ensure the state attr from molecular graph is consistent with matgl.float_th and include linear layer in TensorNet to match the original implementations

#244 kenko911 closed 3 months ago
2
[Bug]: Incompataibility with `dgl==2.1.0` and `torch==2.2.2`

#243 Andrew-S-Rosen closed 1 month ago
11
CHGNet-matgl implementation

#242 BowenD-UCB closed 1 month ago
6
Fixed the element symbol

#241 rul048 closed 3 months ago
0
Small Refactoring for include_state

#239 kenko911 closed 3 months ago
1
[Bug]: pymatgen CI broken due to transitive `pydantic` dependency via `matgl->dgl->pydantic`.

#238 janosh closed 1 month ago
0
[Bug]: Cannot load from checkpoint

#237 JunsuAndrewLee closed 3 months ago
3
Remove unnecessary data storage from dgl graphs in MGLDataset

#236 kenko911 closed 4 months ago
3
[Bug]: `RuntimeError: expected scalar type Float but found Double`

#235 matthewkuner closed 4 months ago
1
Bump torch from 2.2.0 to 2.2.1

#234 dependabot[bot] closed 4 months ago
2
Bump pymatgen from 2024.2.8 to 2024.2.23

#233 dependabot[bot] closed 4 months ago
2
Bump pymatgen from 2024.2.8 to 2024.2.20

#232 dependabot[bot] closed 4 months ago
2
Little cleanup in so3.py and _so3.py

#231 kenko911 closed 4 months ago
1
Enable the smooth version of spherical bessel functions in TensorNet

#230 kenko911 closed 4 months ago
1
TensorNet

#229 guillemsimeon closed 4 months ago
1
[Bug]: RuntimeError: Expected all tensors to be on the same device, but found at least two devices, cuda:0 and cpu!

#228 alinelena closed 4 months ago
5