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LEAFs: Learning atoms from crystal structure

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@DrewNow DrewNow released this 28 Oct 10:40
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Local structure-induced atomic features (LEAFs) are extracted through comprehensive statistical analysis of the geometries of inorganic crystal structures. As a result, LEAFs afford modelling of materials solely as compositions while incorporating structural insights. LEAFs outperform other sets of elemental features in structure-focused tasks, such as crystal structure prediction, and can suggest likely atomic substitutions and doping elements for material design.