most citedMachine Learning Electronic Structure Methods Based On The One-Electron Reduced Density Matrix

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cond-mat.mtrl-sci2024

Machine learning classification of local environments in molecular crystals

Daisuke Kuroshima, Michael Kilgour, Mark E. Tuckerman +1

Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to charac…