ml-potentials

Here are 2 public repositories matching this topic...

autoatml / autoplex

Code for automated fitting of machine learned interatomic potentials.

atomistic-simulations high-throughput-computing atomistic-machine-learning atomistic-modelling machine-learned-interatomic-potentials ml-potentials mlips

Updated Jun 1, 2026
Python

hunter-heidenreich / mini-proteins

Star

GROMACS molecular dynamics of capped dipeptides (mini-proteins) with atomic-force extraction, built to generate ML-potential training data and encourage dataset diversity.

machine-learning molecular-dynamics computational-chemistry force-field gromacs ml-potentials dipeptides

Updated May 31, 2026
Shell

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