Woodley Scott M, Lazauskas Tomas, Illingworth Malcolm, Carter Adam C, Sokol Alexey A
University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ, UK.
Faraday Discuss. 2018 Oct 26;211(0):593-611. doi: 10.1039/c8fd00060c.
To address the question posed in the title, we have created, and now report details of, an open-access database of cluster structures with a web-assisted interface and toolkit as part of the WASP@N project. The database establishes a map of connectivities within each structure, the information about which is coded and kept as individual labels, called hashkeys, for the nanoclusters. These hashkeys are the basis for structure comparison within the database, and for establishing a map of connectivities between similar structures (topologies). The database is successfully used as a key element in a data-mining study of (MX)12 clusters of three binary compounds (LiI, SrO and GaAs) of which the database has no prior knowledge. The structures are assessed on the energy landscapes determined by the corresponding bulk interatomic potentials. Global optimisation, using a Lamarckian genetic algorithm, is used to search for low lying minima on the same energy landscape to confirm that the data-mined structures form a representative sample of the landscapes, with only very few structures missing from the close energy neighbourhood of the respective global minima.
为了回答标题中提出的问题，我们创建了一个具有网络辅助界面和工具包的开放获取的团簇结构数据库，并报告其详细信息，该数据库是WASP@N项目的一部分。该数据库建立了每个结构内的连接性图谱，有关该图谱的信息被编码并作为纳米团簇的单独标签（称为哈希键）保存。这些哈希键是数据库内结构比较以及建立相似结构（拓扑）之间连接性图谱的基础。该数据库成功用作对三种二元化合物（LiI、SrO和GaAs）的（MX）12团簇进行数据挖掘研究的关键要素，而该数据库之前对此并无相关知识。这些结构是在由相应体相原子间势确定的能量景观上进行评估的。使用拉马克遗传算法进行全局优化，以在同一能量景观上搜索低能极小值，以确认通过数据挖掘得到的结构构成了这些景观的代表性样本，在各个全局极小值的相近能量邻域中仅缺少极少数结构。
