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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_encoders.py` #23

Closed janosh closed 1 year ago

janosh commented 1 year ago

965370b add missing CTK example dep jupyter-dash bf08674 add missing kwarg max_num_elements in AtomEmbedding doc str c5bebf6 document defaults in BondEncoder doc str be0760f change AngleEncoder even num_angular exception type to ValueError 2d18fe6 add tests/test_encoders.py