~~NOTOC~~
====== Welcome to the potfit wiki ======
-----
//potfit// is a free implementation of the force-matching algorithm to generate effective 
potentials from ab-initio reference data. 

===== Features =====

  * 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
    * [[https://openkim.org/|OpenKIM]] models
  * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]] or [[http://lammps.sandia.gov|LAMMPS]].

===== Requirements =====

//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)