Software
============

.. line-block::
	**pace**
	PACE is the perfomant C++ implementation of the Atomic Cluster Expansion method suitable for large scale atomic simulations using LAMMPS. 
	`Repository <https://github.com/ICAMS/lammps-user-pace>`__ – `Publication <https://www.nature.com/articles/s41524-021-00559-9>`__

	**python-ace**
	Repository containing pacemaker - a tool for fitting of interatomic potentials in a general nonlinear Atomic Cluster Expansion (ACE) form.
	`Repository <https://github.com/ICAMS/python-ace>`__ – `Publication <https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.6.013804>`__

	**mag-ace**
	mag-ace is the Fortran implementation of Magnetic Atomic Cluster Expansion. 
	`Repository <https://github.com/mttrin93/mag-ace>`__ – `Publication <https://www.nature.com/articles/s41524-024-01196-8>`__

	**ace_plus_q**
	Repository containing TensorFlow implementation of the ACE+Q theory.
	`Repository <https://github.com/mttrin93/ace_plus_q>`__ – `Publication <https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.9.033802>`__

	**pypolaron**
	Repository containing Python package for generation, submission, pre-/post-processing and analysis of polaron calculations with FHI-AIMS and VASP.
	`Repository <https://github.com/mttrin93/pypolaron>`__