From powder diagram to crystal structure

Graphical User Interface


This module allows for crystal structure determination from indexed and un-indexed powder diagrams. As input information it needs the powder diagram (analyzed and cleaned previously with the module PowderFit). If parameters of elementary cell are know, they also can be uploaded (optional, but helpful information). Then one of the two possible algorithms can be chosen. If the molecular description file is uploaded by user, than calculations are performed in "on the fly" mode. If the results of previously performed prediction are uploaded, then program looks for the best one from available pretenders.


Along with the help menu, this module has running show case example of PR181 crystal structure determination:

On the left figure the result of integral similarity index refining is shown; on the right figure one can see the comparison of experimental powder diagram and the best prediction in the given data set.


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