A comprehensive Mathematica package for crystallographic computations, MaXrd, has been developed. It comprises space group representations based on International Tables for Crystallography, volume 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 is 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.
To access the package documentation, open the Wolfram Documentation in Mathematica after installing it and search for «MaXrd» or any related content.
Clone or download the repository if you want to develop on the package.
If you want to use the package, download the latest (or desired) release and unzip it.
Place MaXrd in a relevant Mathematica directory, I suggest $UserBaseDirectory/Applications.
This path is on the form:
~/Library/Mathematica/Applications(macOS)
C:\Users\<Username>\AppData\Roaming\Mathematica\Applications(Windows)
Restart Mathematica and load the package with
<< MaXrd`
The copying may alternatively be done automatically using Installation.nb located in the package directory. Open the notebook in Mathmatica and follow the instructions.
Any comments or feedback is welcome. E-mail stian.p.ramsnes@uis.no or submit an issue in the repository.