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  1. mace_tensors mace_tensors Public

    Forked from ACEsuit/mace

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

    Python 4 1

  2. AD_heat_capacity AD_heat_capacity Public

    Heat Capacity obtained by using MACE MP 0 and AD Hessians

    Jupyter Notebook