Atomistica is a library of interatomic potentials. It is designed to be plugged into different simulation environments. We currently support the Atomic Simulation Environment (ASE) and the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS). A list of interatomic potentials can be found here.

Build status

Build Status


Atomistica can be used in two distinct manners. It is recommended to compile the ASE interface first and run the tests in the tests subdirectory. (See ASE intructions below.)

Currently supported simulation environments are...

  1. ...the Atomistic Simulation Environment
    (ASE - see

  2. ...the Large-scale Atomic/Molecular Massively Parallel Simulator
    (LAMMPS - see

  3. ...MDCORE, the standalone molecular dynamics code of Atomistica. Note that there is no documentation for the standalone version.

You need the following packages:


This software is developed at Karlsruhe Institute of Technology and Fraunhofer IWM. Please write to Lars Pastewka ( for questions and suggestions. A complete list of contributors can be found here.