decryst：一个高效的粉末衍射结构测定软件包
decryst: an efficient software suite for structure determination from powder diffraction
摘要：
这里介绍的是decryst，一个用于粉末衍射结构测定的软件套件，它使用直接空间方法，并且能够在使用arXiv：1708.03180中的晶体学碰撞检测算法进行全局优化的过程中自动有效地应用抗碰撞约束。decryst在其全局优化周期中采用增量计算，从而显著提高了性能;它的设计还考虑到了并行和分布式计算，通过同时使用多个处理器可以实现更好的性能。decryst是一个免费的开源软件，可以在https：//gitlab.com/CasperVector/decryst/获得;它力求简单而灵活，希望底层技术可以在更多的晶体学应用中采用。
英文摘要：
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.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
