GALLOP: accelerated molecular crystal structure determination from powder diffraction data

Spillman, M. J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2021) GALLOP: accelerated molecular crystal structure determination from powder diffraction data. CrystEngComm. ISSN 1466-8033 doi: 10.1039/D1CE00978H

Abstract/Summary

A combined local and global optimisation approach to crystal structure determination from powder diffraction data (SDPD) is presented. Using graphics processing units (GPUs) to accelerate the underpinning calculations, the speed and power of this approach is demonstrated with the solutions of two challenging crystal structures. In both cases, the frequency with which solutions were obtained was improved by an order of magnitude relative to DASH, a well-established SDPD program. With complex crystal structures increasingly being generated in polycrystalline form, this approach is a valuable step-forward in structure determination capabilities.

Item Type	Article
URI	https://reading-clone.eprints-hosting.org/id/eprint/100182
Item Type	Article
Refereed	Yes
Divisions	Life Sciences > School of Chemistry, Food and Pharmacy > School of Pharmacy > Pharmaceutics Research Group
Publisher	Royal Society of Chemistry
Publisher Statement	GALLOP: Accelerated molecular crystal structure determination from powder diffraction data We have published your CrystEngComm article in its first form as an Accepted Manuscript. It can be cited as: CrystEngComm, 2021, DOI: 10.1039/D1CE00978H You may deposit this Accepted Manuscript in a non-commercial repository subject to a 12 month embargo from the date of acceptance. If this deposit is made please ensure that it is fully acknowledged and includes a link back to the article on our website.
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