ArticleJournal of the American Chemical Society2025
Exploration of Lithium-Ion Conductors Based on Local Coordination Environments Using Crystallographic Site Fingerprints.
Article in Journal of the American Chemical Society, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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8 authors.
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Abstract
The development of high-performance solid-state electrolytes for Li-ion batteries represents a critical challenge because many potential Li-containing compounds remain unexplored. In order to overcome this challenge, in this study, we utilized a semisupervised learning approach to streamline the discovery of novel Li-ion conductors by focusing on local coordination environments. Herein, we introduced four structure-representation descriptors to represent local coordination and applied agglomerative clustering to a data set of 3,835 Li-containing structures. The clusters were subsequently labeled with available experimentally determined ionic conductivity values to assess the efficacy of these descriptors in identifying promising conductors. After screening the obtained high-conductivity clusters and their neighboring structures, we shortlisted 147 compounds, which were further evaluated by molecular dynamics simulations to identify Li
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