Add MACE force field support for OpenMM simulations#1113
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orionarcher wants to merge 13 commits intomaterialsproject:mainfrom
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Add MACE force field support for OpenMM simulations#1113orionarcher wants to merge 13 commits intomaterialsproject:mainfrom
orionarcher wants to merge 13 commits intomaterialsproject:mainfrom
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- 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
Collaborator
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@orionarcher is this ready to merge once conflicts are resolved? |
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Collaborator
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Does this file need to be in the src / if it needs to be included, can it be gzipped?
Contributor
Author
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To be honest, not sure. I was using this extensively a year ago but I haven't touched it since then. It was working well but the MLIPs and OpenMM dependencies may have changed. IMO this could be closed. There are better solutions for running MLIPs in |
Collaborator
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Good with me - if you or someone else using OpenMM feels this is worth returning to, happy to re-open it! |
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