Pattern information extraction from crystal structures

Abstract

Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently.

BilKristal 4.0: A tool for crystal parameters extraction and defect quantification

“…Restrictions: Assumptions are explained in [1,2,3]. However, none of them can be considered as a restriction to the complexity of the problem.…”

MaterialVis: Material visualization tool using direct volume and surface rendering techniques

“…However, for crystalline structures, the tool also requires primitive and basis vector information of the crystal structure. If this information is not readily available, our earlier work, BilKristal [30,31], could be utilized to extract the unit cell information from the crystal structure.…”