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)