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
  • Support for tabulated, analytic and OpenKIM potentials
  • 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
  • Directly export the potentials to IMD or LAMMPS.


potfit is provided as C source code which requires the following:

  • a Python runtime for the potfit build system
  • a C99 compliant compiler (tested with GCC, Clang, and ICC)
  • one of the following LAPACK implementations:
    • Intel MKL
    • Accelerate Framework on Mac OS
  • an MPI implementation for parallel execution (tested with OpenMPI)
start.txt ยท Last modified: 2019/03/06 18:49 by daniel