Matous Mrovec

M. Qamar, M. Rinaldi, Y. Liang, E. Ibrahim, S. Starikov, A. Bochkarev, Y. Lysogorskiy, R. Drautz

Interdisciplinary Centre for Advanced Materials Simulation (ICAMS),
Ruhr-Universität Bochum, Germany
 

Workflows for atomic cluster expansion

The atomic cluster expansion (ACE) provides a general and mathematically complete representation of the properties of interacting atoms that fulfills fundamental invariances required to obtain a physically meaningful representation of energy. Existing ACE models for elements as well as multicomponent systems have been shown to be superior or comparable to the best currently available machine learning (ML) potentials in terms of accuracy while being significantly more computational efficient. These models can be developed either as general-purpose parametrizations with a broad transferability or as purpose-specific parametrizations tailored to a specific application. I will present workflows that are employed for construction and validation of ACE parametrizations for various classes of materials.