PACE is the perfomant C++ implementation of the Atomic Cluster Expansion method suitable for large scale atomic simulations.


  1. Lysogorskiy, Yury, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, et al. “Performant Implementation of the Atomic Cluster Expansion (PACE) and Application to Copper and Silicon.” Npj Computational Materials 7, no. 1 (December 2021): 97.

  2. Drautz, Ralf. “Atomic Cluster Expansion for Accurate and Transferable Interatomic Potentials.” Physical Review B 99, no. 1 (January 8, 2019): 014104.

Doctoral student

Doctoral student at Ruhr Universität Bochum and an aspiring scientific programmer with an interest in Python and C++.