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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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BUG: Single atoms not isolated incorrectly removed from training set #492

Closed jameskermode closed 6 days ago

jameskermode commented 6 days ago

One atom configurations which where not tagged with config_type=IsolatedAtom were incorrectly being filtered out of training sets. If I have understood correctly this is quite significant as it means all single-atom DFT configs (which often occur for bulk FCC and BCC structures, perhaps with random strains applied) were being omitted from training sets.

jameskermode commented 6 days ago

Note this bug doesn't occur in the multi-head-interface branch, since there the check for length of Atoms being equal to one is moved inside the config type check: https://github.com/ACEsuit/mace/blob/multi-head-interface/mace/data/utils.py#L270-L272

ilyes319 commented 6 days ago

We corrected that at some point, but the change must have been reverted. Thank you for spotting that, I ll merge.