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cond-mat.mtrl-sci2026
A Distributional Framework for Generative Modeling of Molecular Crystals
Michael Kilgour, Alex Dong, Mark E. Tuckerman +1
Molecular crystals are a highly polymorphic class of materials, with a single molecule commonly crystallizing via multiple packing patterns, making structure and property predictio…
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…