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

It was originally developed at the Institute for Theoretical and Applied Physics in Stuttgart.

For further information about the history and funding see About potfit - the ITAP Force-Matching Code.

• Fit empirical potentials for molecular dynamics with the force-matching algorithm
• Tabulated or analytic potentials are available
• These interactions are currently supported:
  • pair potentials
  • 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, our high performance MD code, or LAMMPS.

potfit is available as open source software released under the GPL.

The latest version can be downloaded here.

If you need help, please contact the potfit mailing list.