Woodley Scott M, Day Graeme M, Catlow R
Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
Computational Systems Chemistry, School of Chemistry, University of Southampton, Southampton SO17 1BJ, UK.
Philos Trans A Math Phys Eng Sci. 2020 Dec 11;378(2186):20190600. doi: 10.1098/rsta.2019.0600. Epub 2020 Oct 26.
We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue 'Dynamic microscopy relating structure and function'.
我们回顾了目前用于预测晶体结构及其表面以及纳米颗粒结构的技术。总结了搜索算法和能量函数的主要类别，并讨论了基于机器学习的方法日益增长的作用。我们通过从金属、无机和有机体系中选取的例子来说明该领域的现状。本文是“将结构与功能联系起来的动态显微镜”这一讨论会议议题的一部分。
