Issue 37, 2021

GALLOP: accelerated molecular crystal structure determination from powder diffraction data

Abstract

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.

Graphical abstract: GALLOP: accelerated molecular crystal structure determination from powder diffraction data

Supplementary files

Article information

Article type
Communication
Submitted
26 Jul 2021
Accepted
06 Sep 2021
First published
06 Sep 2021

CrystEngComm, 2021,23, 6481-6485

GALLOP: accelerated molecular crystal structure determination from powder diffraction data

M. J. Spillman and K. Shankland, CrystEngComm, 2021, 23, 6481 DOI: 10.1039/D1CE00978H

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