potfit wiki

open source force-matching

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Welcome to the potfit wiki

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, 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 or create an issue on on GitHub here.

start.1507964099.txt.gz ยท Last modified: 2017/10/14 08:54 by daniel