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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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Support for schedulefree optimizer #477

Closed RokasEl closed 1 week ago

RokasEl commented 1 week ago

This implements the schedule free optimizer (https://github.com/facebookresearch/schedule_free) and adds it as an optional dependency.

Initial tests suggest a slight improvement over adamW using 3BPA as a test system.

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This PR also fixes a small bug for writing config.yaml files when training a single layer model.