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  • pytorch implementation of dftd2 & dftd3

    Python MIT License Updated Jul 22, 2024
  • quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

    Python BSD 3-Clause "New" or "Revised" License Updated Jul 16, 2024
  • parsl Public

    Forked from Parsl/parsl

    Parsl - a Python parallel scripting library

    Python Apache License 2.0 Updated Jun 21, 2024
  • mace Public

    Forked from ACEsuit/mace

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

    Python Other Updated May 24, 2024