AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals. Determination of the symmetry profile of structures is a persistent challenge in materials science. Results often vary amongst standard packages, hindering autonomous materials development by requiring continuous user attention and educated guesses. This article presents a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point, factor and space groups, site symmetries and Wyckoff positions. The protocol determines a system-specific mapping tolerance that yields symmetry operations entirely commensurate with fundamental crystallographic principles. The self-consistent tolerance characterizes the effective spatial resolution of the reported atomic positions. The approach is compared with the most used programs and is successfully validated against the space-group information provided for over 54 000 entries in the Inorganic Crystal Structure Database (ICSD). Subsequently, a complete symmetry analysis is applied to all 1.7+ million entries of the AFLOW data repository. The AFLOW-SYM package has been implemented in, and made available for, public use through the automated ab initio framework AFLOW.
Keywords for this software
References in zbMATH (referenced in 3 articles , 1 standard article )
Showing results 1 to 3 of 3.
- Maroulas, Vasileios; Micucci, Cassie Putman; Spannaus, Adam: A stable cardinality distance for topological classification (2020)
- Maroulas, Vasileios; Nasrin, Farzana; Oballe, Christopher: A Bayesian framework for persistent homology (2020)
- Hicks, David; Oses, Corey; Gossett, Eric; Gomez, Geena; Taylor, Richard H.; Toher, Cormac; Mehl, Michael J.; Levy, Ohad; Curtarolo, Stefano: AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals (2018)