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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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get rid of all stress/n_atoms #443

Closed bernstei closed 3 weeks ago

bernstei commented 4 weeks ago

get rid of delta_stress_per_atom and RMSE_stress_per_atom in tools/train.py, since stress is already intensive and does not need to be divided by number of atoms.

closes #442

bernstei commented 3 weeks ago

@ilyes319 what do you think of this one?

ilyes319 commented 3 weeks ago

Merging also.