Comparing Powder Diagrams and/or Crystal Structures

Graphical User Interface


The module serves to compare and cluster crystal structures and powder diagrams thanks to the similarity index working in the reciprocal space. The module can be used for polymorph's screening and for selection of the most promising structures among a large number of hypothetical polymorphs, usually obtained by crystal structure prediction, or for detecting of manifold and isostructural data. The module recognizes the similarity of polymorphs even if they belong to different space groups and/or have different parameters of cell.


Along with the help menu, module is equipped with the running example.

The figure shows a comparison of a powder diagram of benzene (benzen.uxd) with the crystal structures of benzene extracted from CSD. The three polymorphs of benzene are clearly recognized by clustering and the x-ray scattering diagram is recognized to belong to the crystal structure BENZENE01.


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