AFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals

DOI10.1107/S2053273318003066MaRDI QIDQ5127409zbMATH OpenOpenAlexWikidataFDO

Authors David Hicks, Corey Oses, Eric Gossett, Geena Gomez, Richard Taylor, Cormac Toher, Michael J. Mehl, Ohad Levy, Stefano Curtarolo

Publication date 22 October 2020

Published in Acta Crystallographica Section A Foundations and Advances (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1802.07977

zbMATH Keywords

AFLOW-SYMautomationcrystal structure analysismaterials genomics

Mathematics Subject Classification ID

Software, source code, etc. for problems pertaining to statistical mechanics (82-04) Statistical mechanics of crystals (82D25)

Abstract: 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. Here, we present a robust procedure for evaluating the complete suite of symmetry properties, featuring various representations for the point-, factor-, 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. 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, $extitab-initio$ framework AFLOW.

Recommendations

• On symmetry classes of crystal structures
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Cites work

• Ab initio molecular simulations with numeric atom-centered orbitals
• Bilbao crystallographic server. II: Representations of crystallographic point groups and space groups
• scientific article; zbMATH DE number 3921435 (Why is no real title available?)
• scientific article; zbMATH DE number 3282543 (Why is no real title available?)

Cited in

(5)

• A stable cardinality distance for topological classification
• A Bayesian framework for persistent homology
• AFLOW-SYM
• On symmetry classes of crystal structures
• Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure

Describes a project that uses

Uses Software

• Quantum Espresso
• Spglib
• AFLOW
• ABINIT
• FINDSYM
• AFLUX
• Phonopy
• PLATON

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