A sparse model for quantifying energy difference between zinc-blende and rock-salt crystal structures in octet elemental and binary materials is constructed by using the linearly independent descriptor-generation method and exhaustive search, following the previous work by Ghiringhelli et al. [Phys Rev Lett. 2015;114:105503]. The obtained simplest model includes only atomic radius information of constituent atoms and its physical meaning is interpreted in relation to van Arkel-Ketelaar's triangle for classifying chemical bonding in binary compounds.
Keywords: 404 Materials informatics / Genomics; Sparse modeling; binary compounds; chemical bonding; machine learning.
© 2019 The Author(s). Published by National Institute for Materials Science in partnership with Taylor & Francis Group.