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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

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Closed venkatkapil24 closed 1 week ago

venkatkapil24 commented 2 weeks ago

Started some cleanup.

Included relative errors for polarization
Relative errors of dipole and polarization are now calculated on per atom quantities to have a more meaningful reflection of the error for datasets with changing numbers of atoms.