Atomistica is a library of interatomic potentials written in Fortran. It is designed to be used with different computational engines. Currently supported are ASE and LAMMPS (see below). A list of supported interatomic potentials can be found here.


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 engines are...

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

    • Build instructions are in README.PYTHON
    • Examples are in examples/ASE
    • Tests are in tests
  2. ...the Large-scale Atomic/Molecular Massively Parallel Simulator
    (LAMMPS - see

    • Build instructions are in README.LAMMPS
    • Examples are in examples/LAMMPS

You need the following packages:


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