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Using Mathematica as a platform for crystallographic computing
Author(s) -
Ramsnes Stian,
Larsen Helge Bøvik,
Thorkildsen Gunnar
Publication year - 2019
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576718018071
Subject(s) - computer science , computational science , computation , documentation , software , code (set theory) , crystallography , cover (algebra) , space (punctuation) , diffraction , software package , programming language , physics , chemistry , engineering , operating system , mechanical engineering , optics , set (abstract data type)
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.