Robocrystallographer: automated crystal structure text descriptions and analysisAbstract

Robocrystallographer: automated crystal structure text descriptions and analysisAbstract

TitleRobocrystallographer: automated crystal structure text descriptions and analysisAbstract
Publication TypeJournal Article
Year of Publication2019
AuthorsAlex Ganose, Anubhav Jain
JournalMRS Communications
Volume9
Issue3
Pagination874 - 881
Date Published07/2019
ISSN2159-6859
DOI10.1557/mrc.2019.94
LBNL Report Number

Robocrystallographer, an open-source toolkit for analyzing crystal structures. This package combines new and existing open-source analysis tools to provide structural information, including the local coordination and polyhedral type, polyhedral connectivity, octahedral tilt angles, component-dimensionality, and molecule-within-crystal and fuzzy prototype identification. Using this information, robocrystallographer can generate text-based descriptions of crystal structures that resemble descriptions written by human crystallographers. The authors use robocrystallographer to investigate the dimensionalities of all compounds in the Materials Project database and highlight its potential in machine learning studies.

Short TitleMRC
Refereed DesignationRefereed