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Add MACE force field support for OpenMM simulations #1113

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@orionarcher orionarcher commented Jan 27, 2025

  • Implement MaceForce class for computing energies using MACE neural network potentials
  • Add neighbor list utilities for efficient atom interaction calculations
  • Create MacePotential class to easily generate OpenMM systems with MACE force fields
  • Implement utility functions for converting between pymatgen Structures and OpenMM Topologies
  • Add job generation function for creating OpenMMInterchange objects with MACE potentials

Checklist

  • Code is in the standard Python style.
    The easiest way to handle this is to run the following in the correct sequence on
    your local machine. Start with running ruff and ruff format on your new code. This will
    automatically reformat your code to PEP8 conventions and fix many linting issues.
  • Doc strings have been added in the Numpy docstring format.
    Run ruff on your code.
  • Type annotations are highly encouraged. Run mypy to
    type check your code.
  • Tests have been added for any new functionality or bug fixes.
  • All linting and tests pass.

- Implement MaceForce class for computing energies using MACE neural network potentials
- Add neighbor list utilities for efficient atom interaction calculations
- Create MacePotential class to easily generate OpenMM systems with MACE force fields
- Implement utility functions for converting between pymatgen Structures and OpenMM Topologies
- Add job generation function for creating OpenMMInterchange objects with MACE potentials
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