Shry: Application of Canonical Augmentation to the Atomic Substitution Problem - Prayogo, Genki Imam; Tirelli, Andrea; Utimula, Keishu; Hongo, Kenta; Maezono, Ryo; Nakano, Kousuke (Journal of chemical information and modeling, 2022)
Keywords: Algorithms; Application Note; Atomic properties; Augmentation; Crystal structure; Equivalence; Solid solutions; Substitutes; Symmetry