Minimum Vertex-type Sequence Indexing for Clusters on Square Lattice.
An effective indexing scheme for clusters that enables fast structure comparison and congruence check is desperately desirable in the field of mathematics, artificial intelligence, materials science, etc. Here we introduce the concept of minimum vertex-type sequence for the indexing of clusters on square lattice, which contains a series of integers each labeling the vertex type of an atom. The minimum vertex-type sequence is orientation independent, and it builds a one-to-one correspondence with the cluster. By using minimum vertex-type sequence for structural comparison and congruence check, only one type of data is involved, and the largest amount of data to be compared is n pairs, n is the cluster size. In comparison with traditional coordinate-based methods and distance-matrix methods, the minimum vertex-type sequence indexing scheme has many other remarkable advantages. Furthermore, this indexing scheme can be easily generalized to clusters on other high-symmetry lattices. Our work can facilitate cluster indexing and searching in various situations, it may inspire the search of other practical indexing schemes for handling clusters of large sizes.
Department of Physics, South China University of Technology, Guangzhou, 510640, China.
Longguang
L
Liao
Department of Physics, South China University of Technology, Guangzhou, 510640, China.|Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, South China University of Technology, Guangzhou, 510640, China.
Yu-Jun
YJ
Zhao
Institute of Physics, Chinese Academy of Sciences, Beijing, 100190, China.
Zexian
Z
Cao
Department of Physics, South China University of Technology, Guangzhou, 510640, China. scxbyang@scut.edu.cn.|Key Laboratory of Advanced Energy Storage Materials of Guangdong Province, South China University of Technology, Guangzhou, 510640, China. scxbyang@scut.edu.cn.
Xiao-Bao
XB
Yang