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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Fix logic that deals with IsolatedAtom and 1-atom configuration #393

Closed bernstei closed 2 months ago

bernstei commented 2 months ago

Make sure that configurations of len 1 that are not IsolatedAtom are not ignored

closes #381