GPXRDpy is a python wrapper for PXRD pattern calculation based on pyobjcryst, which allows for (i) an easy CLI-based PXRD calculation using .cif files, (ii) a similarity analysis of two PXRD patterns, (iii) a background signal removal, and (iv) the calculation of a dynamically averaged PXRD pattern using a trajectory .h5 file.
Documentation | https://molmod.github.io/gpxrdpy
Git repository | https://github.com/molmod/gpxrdpy
How to cite | [1] S. Borgmans, S.M.J. Rogge, J.S. De Vos, C.V. Stevens, P. Van Der Voort, V. Van Speybroeck. Quantifying the Likelihood of Structural Models through a Dynamically Enhanced Powder X-Ray Diffraction Protocol. Angew. Chem. Int. Ed., 60, 16 (2021). https://doi.org/10.1002/anie.202017153