Spglib: a software library for crystal symmetry search
Atsushi Togo, Kohei Shinohara, Isao Tanaka
Abstract
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 the crystal structures.
Topics & Concepts
Symmetry (geometry)SoftwareCrystal (programming language)Computer scienceWorld Wide WebProgramming languageMathematicsGeometryMachine Learning in Materials ScienceX-ray Diffraction in CrystallographyCrystallization and Solubility Studies