Cluster energy prediction based on multiple strategy fusion whale optimization algorithm and light gradient boosting machine
Wu Wei,
Li Mengshan,
Wu Yan
et al.
Abstract:Background
Clusters, a novel hierarchical material structure that emerges from atoms or molecules, possess unique reactivity and catalytic properties, crucial in catalysis, biomedicine, and optoelectronics. Predicting cluster energy provides insights into electronic structure, magnetism, and stability. However, the structure of clusters and their potential energy surface is exceptionally intricate. Searching for the global optimal structure (the lowest energy) among these isomers poses a signif… Show more
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