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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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Developments in genetic algorithm techniques for structure solution from powder diffraction data

Kenneth D. M. Harris / Scott Habershon / Eugene Y. Cheung / Roy L. Johnston

Citation Information: Zeitschrift für Kristallographie/International journal for structural, physical, and chemical aspects of crystalline materials. Volume 219, Issue 12/2004, Pages 838–846, ISSN (Print) 0044-2968, DOI: 10.1524/zkri.219.12.838.55856, September 2009

Publication History

Published Online:
2009-09-25

Abstract

This paper presents an overview of developments that have taken place in recent years in the genetic algorithm technique for structure solution from powder diffraction data. After a brief resumé, of the essential features of the genetic algorithm technique for structure solution, the paper highlights recent developments in fundamental aspects of the technique, including the development of parallel computing concepts, the analysis of the evolutionary history in genetic algorithm structure solution calculations and the combination of energy information together with the powder diffraction data in structure solution. Several examples are also given to illustrate the application of the genetic algorithm technique to solve crystal structures of different types of organic molecular materials, including oligopeptides and multi-component co-crystals.

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