CMPZ – an algorithm for the efficient comparison of periodic structures

Hundt, R.; Schön, J. C.; Jansen, M.

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CMPZ – an algorithm for the efficient comparison of periodic structures

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Schön, J. C.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;
Department Nanoscale Science (Klaus Kern), Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen, M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Hundt, R., Schön, J. C., & Jansen, M. (2006). CMPZ – an algorithm for the efficient comparison of periodic structures. Journal of Applied Crystallography, 39, 6-16.

Cite as: https://hdl.handle.net/21.11116/0000-000F-031F-C

Abstract

The systematic comparison of the atomic structure of solid compounds
has become an important task in crystallography, chemistry, physics and
materials science, in particular in the context of structure prediction
and structure determination of crystalline solids. In this work, an
efficient and robust algorithm for the comparison of periodic
structures is presented, which is based on the mapping of the point
patterns of the two structures into each other. This algorithm has been
implemented as the module CMPZ in the structure visualization and
analysis program KPLOT.