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We are actively developing academic simulation tools.


Atomistica is a library of interatomic potentials for use with LAMMPS and ASE, two widely used simulation environments for atomic-scale simulations such as molecular dynamics. Atomistica is developed in collaboration with the group of Michael Moseler at Fraunhofer IWM.

Contact mechanics web application

The contact mechanics app is a web-service for the analysis of surface topography data and computes the relationship between load, displacement and contact area for rough surfaces using boundary element methods. The contact app can be reached at contact.engineering. It is developed in collaboration with Tevis Jacobs at the University of Pittsburgh and Mark Robbins at Johns Hopkins University.


matscipy is a library of utility functions for the atomistic treatment of fracture and contact mechanical problems based on ASE. matscipy is developed in collaboration with James Kermode at Warwick University.


muSpectre is a spectral solver for homogeneization of continuum solid mechanical problems. muSpectre's developed is lead by Till Junge at EPFL.

NetCDF trajectory file format

We are maintaining input and ouput modules for molecular dynamics trajectory files in the AMBER NetCDF trajectory format. Modules are available for ASE, LAMMPS and Ovito.


SYMPLER is an SPH/DPD simulation environment with a flexible handling of interaction laws. Interaction laws are entered in the form of compact expression in the input file rather than being hard-wired into the code.


USER-GFMD is a plugin for the widely used molecular dynamics code LAMMPS that implements Green's function molecular dynamics. USER-GFMD is based on a code by Martin Müser and is currently developed in collaboration with the group of Mark Robbins at Johns Hopkins University.

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