Software

pace

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

Repository – Publication

python-ace

Repository containing pacemaker - a tool for fitting of interatomic potentials in a general nonlinear Atomic Cluster Expansion (ACE) form.

Repository – Publication

mag-ace

mag-ace is the Fortran implementation of Magnetic Atomic Cluster Expansion.

Repository – Publication

ace_plus_q

Repository containing TensorFlow implementation of the ACE+Q theory.

Repository – Publication

pypolaron

Repository containing Python package for generation, submission, pre-/post-processing and analysis of polaron calculations with FHI-AIMS and VASP.

Repository