CRYSP: Construction and Visualization of Crystal Shapes in Natural Habits and on Planar Substrates

Authors

Xing-Zhong Li, University of Nebraska-LincolnFollow

Document Type

Article

Date of this Version

2026

Citation

Acta Crystallographica Section B, Structural Science, Crystal Engineering, and Materials (2026) B82: 14–21

doi: 10.1107/S2052520625011540

Comments

Open access

License: CC BY 4.0

Abstract

CRYSP has been developed as a crystallographic tool for the construction and visualization of crystal shapes. The input parameters for software are crystal structure files, Miller indices, and corresponding minimum surface energies. A graphical user-friendly interface is provided, along with automatic conversion from crystallographic space groups to point groups, simplifying the input of interfacial energies and their orientations. The algorithm of Wulff construction, as described in a research paper on the SOWOS software, has been modified to include a cleavage option, enabling the identification of very small facets, short edges, and nearly coincidence vertices. This enhancement allows the construction of crystal shapes both in natural habits and on planar substrates, the latter corresponding to the Winterbottom construction. Visualization in pseudo-color is provided, including facet indices and quantitative parameters such as edge length, facet area, and crystal volume. The software also supports morphologies associated with non-crystallographic point groups, e.g. icosahedral symmetry. CRYSP serves as a versatile tool for crystallography, nanostructures and any other field where crystal facets are involved.