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Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm

Kabova, E. A., Cole, J. C., Korb, O., López-Ibáñez, M., Williams, A. and Shankland, K. (2017) Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. Journal of Applied Crystallography, 50. pp. 1411-1420. ISSN 0021-8898

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To link to this item DOI: 10.1107/S1600576717012602

Abstract/Summary

Significant gains in the performance of the simulated annealing algorithm in the DASH software package have been realised by using the irace automatic configuration tool to optimise the values of three key simulated annealing parameters. Specifically, the success rate in finding the global minimum in intensity chi squared space is improved by up to an order of magnitude. The general applicability of these revised simulated annealing parameters is demonstrated using the crystal structure determinations of over 100 powder diffraction data sets.

Item Type:Article
Refereed:Yes
Divisions:Interdisciplinary centres and themes > Chemical Analysis Facility (CAF)
Interdisciplinary centres and themes > Chemical Analysis Facility (CAF) > Xray (CAF)
Faculty of Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
ID Code:72695
Publisher:Wiley

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