AFLOW-XtalFinder: a reliable choice to identify crystalline prototypes

TL;DR

AFLOW-XtalFinder is a comprehensive open-source tool that accurately identifies and classifies crystal prototypes, aiding in the organization and discovery of new materials within large crystallographic databases.

Contribution

It introduces a symbolic mapping method to classify structures, distinguish prototypes, and analyze similarities, enhancing crystallographic database management and materials discovery.

Findings

Mapped over 4 million compounds to prototypes

Identified 15,000 unique structures for future reference

Enabled classification of structures by symmetry and geometry

Abstract

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 AFLOW.org 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.