Learning consistent molecular mechanics force fields from first principles
Classical force fields (FFs) remain the workhorse for large-scale simulations even as machine-learned interatomic potentials (MLIPs) approach ab initio accuracy. They decompose total configuration energies into simple effective interactions whose parameters are traditionally assigned based on atom or bond types, enabli...
Berkay Gunes, Leif Seute, Jigyasa Nigam et al.
· 0 citations