CDSMR - Research Group Computational and Data Science in Materials Research

The research group “Computational and Data Science in Materials Research" (CDSMR) focuses on large-scale methods for the modelling of materials at realistic conditions. It develops and applies methodologies combining modelling of interactions in atomistic system (first principles and semi-empirical), efficient sampling of the potential energy surfaces for the evaluation of phase diagrams, and data-centric approaches based on classical machine learning and deep learning for materials informatics.