GALLOP: accelerated molecular crystal structure determination from powder diffraction data

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.

Automated summary

By combining local and global optimization, and using GPU to accelerate calculations, this approach successfully solved two challenging crystal structures and improved the frequency of obtaining solutions. With complex crystal structures being increasingly generated in polycrystalline form, this method represents a significant advancement in structure determination capabilities.