Automatic powder pattern comparison

Author: Max Petersen

Description

This script loops over crystal structure entries in a study table and performs a Pawley refinement against all of them using a user defined X-ray powder diffraction pattern. On return, Rwp, Rp, Rwp without Background, CMACS, and a chart document containing the comparison of simulated and experimental pattern are attached to the study table. Furthermore, structures that refine to a Rwp better than a user defined threshold are stored into the study table.

This script can be used as an alternative to the "Powder Comparison" model. The main benefit of using this script over the "Model" version of this functionality is that experimental patterns do not have to be pre-processed, and peak profile parameters are determined automatically rather than having to be set by the user.

Modules: Materials Visualizer, Reflex

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