AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

Journal Article (Journal Article)

The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures. The open-source AFLOW-XtalFinder package was developed to solve this problem. It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography. To ensure uniqueness, structures are analyzed and compared via symmetry, local atomic geometries, and crystal mapping techniques, simultaneously grouping them by similarity. The software (i) distinguishes distinct crystal prototypes and atom decorations, (ii) determines equivalent spin configurations, (iii) reveals compounds with similar properties, and (iv) guides the discovery of unexplored materials. The operations are accessible through a Python module ready for workflows, and through command line syntax. All the 4+ million compounds in the repositories are mapped to their ideal prototype, allowing users to search database entries via symbolic structure-type. Furthermore, 15,000 unique structures — sorted by prevalence — are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.

Full Text

Duke Authors

Cited Authors

  • Hicks, D; Toher, C; Ford, DC; Rose, F; Santo, CD; Levy, O; Mehl, MJ; Curtarolo, S

Published Date

  • December 1, 2021

Published In

Volume / Issue

  • 7 / 1

Electronic International Standard Serial Number (EISSN)

  • 2057-3960

Digital Object Identifier (DOI)

  • 10.1038/s41524-020-00483-4

Citation Source

  • Scopus