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.
It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1107/S1600576717012602 Abstract/SummarySignificant 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.
Download Statistics DownloadsDownloads per month over past year Altmetric Deposit Details University Staff: Request a correction | Centaur Editors: Update this record |
Lists
Lists
![[img]](/style/images/fileicons/text.png)