Clustering Cu-S based compounds using periodic table representation and compositional Wasserstein distance

Abstract Crystal structure similarity is useful for the chemical analysis of nowadays big materials databases and data mining new materials. Here we propose to use two-dimensional Wasserstein distance (earth mover’s distance) to measure the compositional similarity between different compounds, based...

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Bibliographic Details
Main Authors: Shuyan Hao, Ting Xia, Ruizhi Zhang, Meng Guo
Format: Article
Language:English
Published: Nature Portfolio 2024-12-01
Series:Scientific Reports
Online Access:https://doi.org/10.1038/s41598-024-79126-3
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