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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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Solved final memory leak in fast converter #51

Closed AegisIK closed 1 year ago

AegisIK commented 1 year ago

Fixed final memory leak. Removed redundant code that may or may not have slowed down graph conversion.