Using Mathematica as a platform for crystallographic computing

• Published in: Journal of applied crystallography 2019-02, Vol.52 (1), p.214-218
• Main Authors: Ramsnes, Stian, Larsen, Helge Bøvik, Thorkildsen, Gunnar
• Format: Article
• Language: English
• Subjects: Absorptivity; CIF; computation; Crystal structure; Crystallography; Mathematica; Mathematical analysis; MaXrd; structure factors; X-ray diffraction
• ISSN: 1600-5767; 0021-8898; 1600-5767
• DOI: 10.1107/S1600576718018071

A comprehensive Mathematica package for crystallographic computations, MaXrd, has been developed. It comprises space‐group representations based on International Tables for Crystallography, Vol. A, together with scattering factors from XOP and cross sections from xraylib. Featured functionalities include calculation of structure factors, linear absorption coefficients and crystallographic transformations. The crystal data used by MaXrd are normally generated from external .cif files. The package comes with a dynamic documentation seamlessly integrated with the Mathematica system, including code, examples, details and options. From the onset, minimal Mathematica experience is required to make use of the package. It may be a helpful supplement in research and teaching where crystallography and X‐ray diffraction are essential. Although Mathematica is a proprietary software, all the code of this package is open source. It may easily be extended to cover user‐specific applications. A package for Mathematica has been developed, containing the most important point‐ and space‐group information together with tables for various photon–atom interactions. It includes basic functions for handling crystallographic data as well as procedures for calculating various quantities in relation to crystallography and X‐ray diffraction.