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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Relax viewer show dft energy #15

Closed janosh closed 1 year ago

janosh commented 1 year ago

7edaf26 add final energy as dotted hline to examples/crystaltoolkit_relax_viewer.ipynb figure to show CHGNet almost reaches DFT final energy 3113929 del mkdir, use os.makedirs(exist_ok) instead 24c525d del unused BaseNormalizer + MeanNormalizer 5c079ad add AverageMeter doc strings

Screenshot 2023-03-21 at 14 51 36