potfit is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio data.

It was originally developed by Peter Brommer and was maintained at the ITAP. It has recently found a new home here at sourceforge.

For further information about the history and funding see About potfit - the ITAP Force-Matching Code.

• Fit empirical potentials with the force-matching algorithm
• Tabulated or analytic potentials are available
• Different interactions like pair potentials, EAM, ADP and electrostatics available
• Directly export the potentials to IMD, our high performance MD code

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.