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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Fix multihead prediction for eval_configs.py #642

Closed beckobert closed 1 month ago

beckobert commented 1 month ago

When constructing the DataLoader, it appears that the keyword passing the heads of the model to the function was missing, so I added it in the PR.

I also added an additional argument to the CL function, that should make it much more convenient to evaluate all structures on a single head. Specifying it for every structure in the extxyz file is a bit clunky, if that flexibility is not required.

Let me know, what you think or if I got something wrong and it was indeed working all along (it didn't for me).

ilyes319 commented 1 month ago

Hey @beckobert, Looks great, thank you!