potfit wiki

open source force-matching

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start [2013/02/28 15:55]
start [2018/09/23 09:21]
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 ~~NOTOC~~ ~~NOTOC~~
 ====== Welcome to the potfit wiki ====== ====== Welcome to the potfit wiki ======
- +----- 
-//potfit// is a free implementation of the force-matching algorithm to generate effective potentials from ab-initio data.  +//potfit// is a free implementation of the force-matching algorithm to generate effective  
- +potentials from ab-initio reference data. 
-It was originally developed by Peter Brommer and is now maintained at the [[http://www.itap.physik.uni-stuttgart.de|ITAP]]. +
- +
-For further information about the history and funding see [[about|About potfit - the ITAP Force-Matching Code]].+
 ===== Features ===== ===== Features =====
-  * Fit empirical potentials with the force-matching algorithm +  * Fit empirical potentials for molecular dynamics with the force-matching algorithm 
-  * Tabulated or analytic potentials are available +  * Support for tabulated, analytic and OpenKIM potentials 
-  * Different interactions like pair potentialsEAM, ADP and electrostatics available +  * These interactions are currently supported: 
-  * Directly export the potentials to IMD, our high performance MD code  +    * pair potentials 
- +    * angular pair potentials (plain or with coulomb) 
-===== Download =====+    * EAM and two-band EAM 
 +    * ADP  
 +    * electrostatics (coulomb and dipole interactions) 
 +    * MEAM 
 +    * Stillinger-Weber 
 +    * Tersoff and modified Tersoff 
 +    * [[https://openkim.org/|OpenKIM]] models (in development) 
 +  * Directly export the potentials to [[http://imd.itap.physik.uni-stuttgart.de|IMD]] or [[http://lammps.sandia.gov|LAMMPS]].
-//potfit// is available as open source software released under the [[license|GPL]].+===== Requirements =====
-The latest version can be downloaded [[download|here]].+//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 · Last modified: 2019/03/06 18:49 by daniel