xrayutilities

xrayutilities: An open-source package of scripts required to open and analyze X-ray diffraction data from EDF, XRDML, SPEC and other types of data files

An open-source package of scripts required to open and analyze X-ray diffraction data from EDF, XRDML, SPEC and other types of data files

xrayutilities is a free and open-source scripts package that lets you view and analyze X-ray diffraction data.

You can use it to open various types of files, including SPEC, EDF, and XRDML. The built-in function allows you to read experimental data contained in the “io” subpackage. Also, it’s possible to convert the files contained by the “experiment” module to create reciprocal space for arbitrary goniometer geometries.

Data generated by xrayutilities can be used for linear, point, area and other types of detector systems. Converting objects into normal grids provides comprehensive data processing functionality, as well as visualization.

To setup the application you will also need Python. The official website provides numerous examples, including simulation examples.