Be wise, discretize! — Mark Kac

atomic-scale modeling


Atomistica is a library of interatomic potentials for use with the LAMMPS Molecular Dynamics Simulator and the Atomic Simulation Environment (ASE), two widely used simulation environments for atomic-scale simulations such as molecular dynamics. Atomistica is developed in collaboration with the groups of Michael Moseler and Gianpietro Moras at Fraunhofer IWM.


matscipy is a library of utility functions for the atomistic treatment of elasticity, plasticity, fracture and other mechanical problems. It is based on the Atomic Simulation Environment (ASE). matscipy is developed in collaboration with James Kermode at Warwick University.


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.

continuum modeling is a web-service for the analysis of surface topography data and computation of relationships between load, displacement and contact area for rough surfaces using boundary element methods. The web application builds on a larger ecosystem for surface topography analysis and contact calculations developed by us. It is developed in collaboration with Tevis Jacobs at the University of Pittsburgh.


muSpectre is a spectral solver for homogeneization of continuum solid mechanical problems. The solver preconditioned the mechanical problem using FFTs, either in a strain- or a displacement-based formulation. We collaborate with Jan Zeman of the Czech University in Prague on the development of FFT-accelerated solvers.

tools & libraries


NuMPI is a library of MPI-parallel numerical tools. This includes parallel conjugate gradients and L-BFGS optimizers.