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Published 20 hours ago • verified publisher icon torchmd

MACEOFF dataset needs .get_atomref

Open sef43 opened this issue 1 year ago • 0 comments

I believe the MACEOFF dataset contains total energies, with the provided TensorNet-MACE.yaml it will not train properly. The losses diverge. It needs to be run with remove_ref_energy: true and a get_atomref() method implemented in datasets/maceoff.py

sef43 avatar Oct 08 '24 14:10 sef43