Aceworks

We develop atomic interactions based on the Atomic Cluster Expansion (ACE). ACE is a leading method for accurate and efficient parameterization of atomic interactions and can be employed in large-scale atomistic simulations on parallel CPU and GPU architectures. ACE models are trained using advanced machine learning algorithms to reproduce energies and forces of electronic structure calculations. We are able to deliver complete atomistic simulation workflows for specific materials and applications, from the generation of comprehensive reference data to detailed analysis of simulation outcomes.