Skip to main content

AFLOW-XtalFinder: a reliable choice to identify crystalline prototype

Publication ,  Journal Article
Hicks, D; Toher, C; Ford, DC; Rose, F; Santo, CD; Levy, O; Mehl, MJ; Curtarolo, S
Published in: npj Computational Materials
December 1, 2021

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.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2021

Volume

7

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Hicks, D., Toher, C., Ford, D. C., Rose, F., Santo, C. D., Levy, O., … Curtarolo, S. (2021). AFLOW-XtalFinder: a reliable choice to identify crystalline prototype. Npj Computational Materials, 7(1). https://doi.org/10.1038/s41524-020-00483-4
Hicks, D., C. Toher, D. C. Ford, F. Rose, C. D. Santo, O. Levy, M. J. Mehl, and S. Curtarolo. “AFLOW-XtalFinder: a reliable choice to identify crystalline prototype.” Npj Computational Materials 7, no. 1 (December 1, 2021). https://doi.org/10.1038/s41524-020-00483-4.
Hicks D, Toher C, Ford DC, Rose F, Santo CD, Levy O, et al. AFLOW-XtalFinder: a reliable choice to identify crystalline prototype. npj Computational Materials. 2021 Dec 1;7(1).
Hicks, D., et al. “AFLOW-XtalFinder: a reliable choice to identify crystalline prototype.” Npj Computational Materials, vol. 7, no. 1, Dec. 2021. Scopus, doi:10.1038/s41524-020-00483-4.
Hicks D, Toher C, Ford DC, Rose F, Santo CD, Levy O, Mehl MJ, Curtarolo S. AFLOW-XtalFinder: a reliable choice to identify crystalline prototype. npj Computational Materials. 2021 Dec 1;7(1).

Published In

npj Computational Materials

DOI

EISSN

2057-3960

Publication Date

December 1, 2021

Volume

7

Issue

1

Related Subject Headings

  • 5104 Condensed matter physics
  • 4016 Materials engineering
  • 3407 Theoretical and computational chemistry