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Zeitschrift für Kristallographie - Crystalline Materials

Ed. by Antipov, Evgeny / Bismayer, Ulrich / Huppertz, Hubert / Petrícek, Václav / Pöttgen, Rainer / Schmahl, Wolfgang / Tiekink, E. R. T. / Zou, Xiaodong

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Crystal structure determination from powder diffraction data by the application of a genetic algorithm

K. Shankland / W. I. F. David / T. Csoka

Citation Information: Zeitschrift für Kristallographie. Volume 212, Issue 8, Pages 550–552, ISSN (Online) 0044-2968, ISSN (Print) 1433-7266, DOI: 10.1524/zkri.1997.212.8.550, July 2010

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A genetic algorithm (GA) based method for solving crystal structures directly from powder diffraction data has been developed. The method is based around fitting the diffraction data generated from trial structures against the measured diffraction data and has the ability to handle flexible molecules and multiple fragments. It is computationally highly efficient and takes full advantage of the implicit parallelism of the GA. The method is illustrated with the solutions of three crystal structures of varying complexity.

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