Journal Article10.1107/S0021889806042117
DASH: a program for crystal structure determination from powder diffraction data
William I. F. David,Kenneth Shankland,Jacco van de Streek,Elna Pidcock,W. D. Samuel Motherwell,Jason C. Cole +5 more
592
TL;DR: DASH as discussed by the authors is a user-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures and includes algorithms for multiple peak fitting, unit-cell indexing and space-group determination.
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Abstract: DASH is a user-friendly graphical-user-interface-driven computer program for solving crystal structures from X-ray powder diffraction data, optimized for molecular structures. Algorithms for multiple peak fitting, unit-cell indexing and space-group determination are included as part of the program. Molecular models can be read in a number of formats and automatically converted to Z-matrices in which flexible torsion angles are automatically identified. Simulated annealing is used to search for the global minimum in the space that describes the agreement between observed and calculated structure factors. The simulated annealing process is very fast, which in part is due to the use of correlated integrated intensities rather than the full powder pattern. Automatic minimization of the structures obtained by simulated annealing and automatic overlay of solutions assist in assessing the reproducibility of the best solution, and therefore in determining the likelihood that the global minimum has been obtained.
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TL;DR: In this paper, a dichotomy method for indexing powder diffraction patterns for low-symmetry lattices is studied in terms of an optimization of bound relations used in the comparison of observed data with the calculated patterns generated at each level of the analysis.
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Emile H. L. Aarts,Jan Korst +1 more
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