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MEAMfit is a highly automated computer program designed to fit embedded atom method and reference-free modified embedded atom method potentials to density functional theory (DFT) data.
Target data is read in automatically from output files of DFT calcu
MEAMfit is a highly automated computer program designed to fit embedded atom method and reference-free modified embedded atom method potentials to density functional theory (DFT) data.
Target data is read in automatically from output files of DFT calculations (in the format used by the widely used VASP computer program). Potentials are then optimized, with minimal input required from the user, and then written out directly in LAMMPS or Camelion format, ready for immediate use in molecular dynamics simulations.