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    4 repositories

    • openmmtools

      Public
      A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.
      Python
      •
      MIT License
      •85•0•0•0•Updated Oct 3, 2025Oct 3, 2025

    • mace

      Public
      MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
      Python
      •
      Other
      •336•0•0•2•Updated Sep 26, 2025Sep 26, 2025

    • aseMolec

      Public
      Python
      •12•0•0•0•Updated Jul 18, 2025Jul 18, 2025

    • PyXtal

      Public
      A code to generate atomic structure with symmetry
      Python
      •
      MIT License
      •77•0•0•0•Updated Oct 7, 2024Oct 7, 2024