EmpiricalPotentials

August 11, 2024 ยท View on GitHub

Stable Dev Build Status

Implementation of AtomsBase and AtomsCalculators compatible empirical interatomic potentials. At the moment, the following potentials are provided:

  • LennardJones (multi-species)
  • Morse (multi-species)
  • ZBL
  • StillingerWeber (Si)

EAM is planned, but there is no ETA. At the moment potentials have fixed parameters. Extension for parameterized potentials (low-level AtomsCalculators interface) are planned, but also no ETA.

Issues to request adding other potentials or functionality or PRs implementing them are welcome.