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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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Small edits to graph converter code #52

Closed lbluque closed 1 year ago

lbluque commented 1 year ago

Simplified choosing the graph conversion function and got rid of the redundant get_neighbors method (didn't see any usage in the rest of the code)