Spglib: a software library for crystal symmetry search
A computer algorithm to search the symmetries of crystal structures, as implemented in the spglib code, is described. An iterative algorithm is employed to robustly identify space group types, tolerating a certain amount of distortion in the crystal structures. The source code is distributed under the 3-Clause BSD License, a permissive open-source software license. This paper focuses on the algorithm for identifying the space group symmetry of crystal structures.
Authors
- Isao Tanaka (ORCID: https://orcid.org/0000-0002-4616-118X)
- Atsushi Togo (ORCID: https://orcid.org/0000-0001-8393-9766)
- Kohei Shinohara
Institutions
- National Institute for Materials Science (JP)
- Kyoto University (JP)
- Japan Fine Ceramics Center (JP)
- Preferred Networks (Japan) (JP)
Publication Details
- Journal
- Science and Technology of Advanced Materials Methods
- Published
- 2024-08-05
- DOI
- https://doi.org/10.1080/27660400.2024.2384822
- Citations
- 217
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 13.94
Funders
- Japan Society for the Promotion of Science