Robocrystallographer: automated crystal structure text descriptions and analysisAbstract

Date Published
07/2019
Publication Type
Journal Article
Authors
DOI
10.1557/mrc.2019.94
LBL 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.
Journal
MRS Communications
Volume
9
Year of Publication
2019
Issue
3
Pagination
874 - 881
ISSN Number
2159-6859
Short Title
MRC
Refereed Designation
Refereed
Organizations
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