mir-group/pair_nequip_allegro
LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials
This project helps materials scientists and computational chemists perform molecular dynamics simulations more accurately by incorporating advanced machine learning models. It takes pre-trained NequIP or Allegro deep learning interatomic potentials as input and integrates them directly into LAMMPS, a widely used simulation software. The output is a LAMMPS simulation that leverages the precision of these modern AI models to describe atomic interactions.
Use this if you are a researcher needing to run highly accurate molecular dynamics simulations within LAMMPS, powered by state-of-the-art NequIP or Allegro machine learning force fields.
Not ideal if you are not using LAMMPS for your simulations or if you prefer traditional, non-machine learning-based interatomic potentials.
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61
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11
Language
C++
License
MIT
Category
Last pushed
Mar 11, 2026
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