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SchNetPack - Deep Neural Networks for Atomistic Systems
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Atomic energies #635

Closed rothjo closed 1 month ago

rothjo commented 1 month ago

Hi, is there a way to obtain atomic-wise energies from a SchNet?

Best, Jonas

jnsLs commented 1 month ago

Hi Jonas,

yes, you just need to specify a per_atom_output_key for the schnetpack.atomistic.Atomwise output module.

Best, Jonas

rothjo commented 1 month ago

Hi again,

ok perfect, thanks for the quick answer.

Best, Jonas