decryst: an efficient software suite for structure determination from powder diffraction

TL;DR

decryst is an open-source software suite that significantly improves structure determination from powder diffraction data through efficient global optimization, anti-bump constraints, and parallel computing capabilities.

Contribution

It introduces a novel combination of incremental computation and crystallographic collision detection for faster, more flexible powder diffraction structure determination.

Findings

Dramatic performance enhancement in global optimization

Effective automatic anti-bump constraints application

Parallel and distributed computing support

Abstract

Presented here is decryst, a software suite for structure determination from powder diffraction, which uses the direct space method, and is able to apply anti-bump constraints automatically and efficiently during the procedure of global optimisation using the crystallographic collision detection algorithm in arXiv:1708.03180. decryst employs incremental computation in its global optimisation cycles, which results in dramatic performance enhancement; it is also designed with parallel and distributed computing in mind, allowing for even better performance by simultaneous use of multiple processors. decryst is free and open source software, and can be obtained at https://gitlab.com/CasperVector/decryst/; it strives to be simple yet flexible, in the hope that the underlying techniques could be adopted in more crystallographic applications.