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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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Tests #4

Closed janosh closed 1 year ago

janosh commented 1 year ago

This PR adds minimal integration tests using CHGNet for MD and relaxation. Just a first step to get the ball rolling on increasing test coverage.