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CederGroupHub / 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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Add `tests/test_converter.py` #24

Closed janosh closed 1 year ago

janosh commented 1 year ago

4096688 readme use latex for units d3e9052 drop CrystalGraphConverter verbose kwarg eb5d546 list pred units in CHGNet.predict_structure() 94e8606 simplify Trainer._validate() message construction 1a0008c small tweaks to examples/CHGNet_examples.ipynb 8e6d7d9 add tests/test_converter.py