Premium
Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm
Author(s) -
Kabova Elena A.,
Cole Jason C.,
Korb Oliver,
López-Ibáñez Manuel,
Williams Adrian C.,
Shankland Kenneth
Publication year - 2017
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s1600576717012602
Subject(s) - simulated annealing , annealing (glass) , diffraction , algorithm , software , computer science , materials science , powder diffraction , adaptive simulated annealing , crystallography , optics , physics , chemistry , composite material , programming language
Significant gains in the performance of the simulated annealing algorithm in the DASH software package have been realized by using the irace automatic configuration tool to optimize the values of three key simulated annealing parameters. Specifically, the success rate in finding the global minimum in intensity χ 2 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 datasets.