Discovery of Spin-Crossover Materials with Equivariant Graph Neural Networks and Relevance-Based Classification.
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DOI: 10.1021/acs.jctc.4c01690
Abstract: Swift discovery of spin-crossover materials for their potential application in electronic and quantum devices requires techniques that enable efficient identification of suitable candidates. To this end, we screened the Cambridge Structural Database to develop a… read more here.
Keywords: crossover materials; spin crossover; discovery spin; equivariant graph ... See more keywords