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 or LAMMPS.


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

  • a C99 compliant compiler (tested with clang, GCC and icc)
  • one of the following LAPACK implementations:
    • Intel MKL
    • AMD Core Math Library V4 or V5
    • Accelerate Framework on Mac OS
  • an MPI implementation for parallel execution (tested with OpenMPI)
  • a working Python3 runtime for certain utility scripts
start.txt ยท Last modified: 2017/10/14 09:36 by daniel