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physics.chem-ph2026
Learning consistent molecular mechanics force fields from first principles
Berkay Günes, Leif Seute, Jigyasa Nigam +1
Classical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose tot…
physics.chem-ph2024★ 29 cited
Grappa -- A Machine Learned Molecular Mechanics Force Field
Leif Seute, Eric Hartmann, Jan Stühmer +1
Simulating large molecular systems over long timescales requires force fields that are both accurate and efficient. In recent years, E(3) equivariant neural networks have lifted th…