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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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Use `urllib` to read example structure from GitHub raw URL if local file not found #22

Closed janosh closed 1 year ago

janosh commented 1 year ago

1bb4b94 type CombinedLoss.forward() b578c35 change CrystalGraph AssertionError to ValueError if 2 * len(undirected2directed) != len(directed2undirected) e5affc5 example notebooks fall back on urlopen() of raw GH url if local CIF file could not be read