potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio reference data.

• Fit empirical potentials for molecular dynamics with the force-matching algorithm
• Tabulated or analytic potentials are available
• These interactions are currently supported:
  • pair potentials
  • angular pair potentials (plain or with coulomb)
  • EAM and two-band EAM
  • ADP
  • electrostatics (coulomb and dipole interactions)
  • MEAM
  • Stillinger-Weber
  • Tersoff and modified Tersoff
  • OpenKIM models (in development)
• Directly export the potentials to IMD or LAMMPS.