Maximum volume simplex method for automatic selection and classification of atomic environments and environment descriptor compression

Parsaeifard, Behnam ORCID National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland
Tomerini, Daniele National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland
De, Deb Sankar National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland
Goedecker, Stefan ORCID National Center for Computational Design and Discovery of Novel Materials (MARVEL), Lausanne, Switzerland