add support for hessian in calculator

ACEsuit / mace

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

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Closed ilyes319 closed 1 week ago

ilyes319 commented 1 week ago

Add Hessian in calculator using vmap or loop approach, based on @Nilsgoe PR. Hessian is not torchscript supported.