materialsvirtuallab matgl issues

materialsvirtuallab / matgl

Graph deep learning library for materials

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

256 stars 59 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

Improve SO3Net model class coverage and simplify TensorNet implementation

#277 kenko911 closed 3 months ago
1
Improve the TensorNet model class coverage

#276 kenko911 closed 3 months ago
1
FrechetCellFilter is added for variable cell relaxation in Relaxer class

#275 kenko911 closed 3 months ago
1
[Bug]: replace deprecated `ExpCellFilter`

#274 janosh closed 3 months ago
2
Matgl depends on torch==2.2.1

#273 Badasper closed 3 months ago
2
FYI: There are no 1.1.2 PyPI wheels

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

#268 CompRhys closed 4 months ago
1
Move AtomRef Fitting to numpy to avoid bug

#267 BowenD-UCB closed 4 months ago
3
NVE ensemble is added

#266 kenko911 closed 4 months ago
1
Bump rexml from 3.2.5 to 3.2.8 in /docs

#265 dependabot[bot] closed 4 months ago
0
[Bug]: Finetuned model is worse than pretrained model

#264 bfocassio closed 4 months ago
24
Update pytorch-lightning

#263 kenko911 closed 4 months ago
1
Bump nokogiri from 1.16.2 to 1.16.5 in /docs

#262 dependabot[bot] closed 4 months ago
0
Increase more code coverage in _chgnet.py

#261 kenko911 closed 4 months ago
1
Fixed the warning in _basis.py and increase code coverage

#260 kenko911 closed 4 months ago
1
Ensure `free_energy` property is a `float` and not `np.array(float)`

#259 Andrew-S-Rosen closed 4 months ago
2
UserWarrning in `_basis.py`

#258 Andrew-S-Rosen closed 4 months ago
1
Update pyproject.toml and requirements.txt for dgl-2.x

#257 kenko911 closed 4 months ago
1
[Bug]: RMSE and MAE are the same in the outputted test metric

#256 YuanbinLiu closed 4 months ago
3
[Bug]: pypi/release version not consistent with git repo for models

#255 JosephMontoya-TRI closed 4 months ago
2
[Bug]: GPU utilization low and multi-core CPU utilization only around 100% during training

#254 hchenglab closed 5 months ago
1
Included more united tests to improve code coverage

#253 kenko911 closed 5 months ago
1
Update the model version of Potential class in pretrained models

#252 kenko911 closed 5 months ago
1
[Question] M3GNet finetuning and MD

#251 jhkimmmmm closed 5 months 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 5 months ago
3
[Feature Request]: change the home page info in your page

#248 FUVHasagi closed 5 months ago
0
Fix jupyter notebook for M3GNet property model and MLIP training

#247 kenko911 closed 6 months ago
1
[Bug]: AttributeError: 'M3GNet' object has no attribute 'calc_stresses'

#246 dream123321 closed 6 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 6 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 6 months ago
2
[Bug]: Incompataibility with `dgl==2.1.0` and `torch==2.2.2`

#243 Andrew-S-Rosen closed 4 months ago
11
CHGNet-matgl implementation

#242 BowenD-UCB closed 5 months ago
6
Fixed the element symbol

#241 rul048 closed 6 months ago
0
Small Refactoring for include_state

#239 kenko911 closed 7 months ago
1
[Bug]: pymatgen CI broken due to transitive `pydantic` dependency via `matgl->dgl->pydantic`.

#238 janosh closed 4 months ago
0
[Bug]: Cannot load from checkpoint

#237 JunsuAndrewLee closed 7 months ago
3
Remove unnecessary data storage from dgl graphs in MGLDataset

#236 kenko911 closed 7 months ago
3
[Bug]: `RuntimeError: expected scalar type Float but found Double`

#235 matthewkuner closed 7 months ago
1
Bump torch from 2.2.0 to 2.2.1

#234 dependabot[bot] closed 7 months ago
2
Bump pymatgen from 2024.2.8 to 2024.2.23

#233 dependabot[bot] closed 7 months ago
2
Bump pymatgen from 2024.2.8 to 2024.2.20

#232 dependabot[bot] closed 7 months ago
2
Little cleanup in so3.py and _so3.py

#231 kenko911 closed 7 months ago
1
Enable the smooth version of spherical bessel functions in TensorNet

#230 kenko911 closed 7 months ago
1
TensorNet

#229 guillemsimeon closed 7 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 7 months ago
5
Merge the changes from the branch tko

#227 kenko911 closed 7 months ago
1
major changes including new model architectures, refactoring variables and unifying training frameworks.

#226 kenko911 closed 7 months ago
0
Ensure `free_energy` property is `float`

#225 Andrew-S-Rosen closed 7 months ago
2
Does the example training script work for multi-gpu training?

#224 matthewkuner closed 7 months ago
1
Bump pymatgen from 2024.1.27 to 2024.2.8

#223 dependabot[bot] closed 7 months ago
1

Previous Next