Papers › Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Zoé Faure Beaulieu, Thomas C. Nicholas, John L. A. Gardner, Andrew L. Goodwin, Volker L. Deringer
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Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB₂ phases. We test the validity of this assumption by comparing simplified and fully atomistic machine-learning models for local environments in ZIFs. Our work addresses the central question to what extent chemical information can be "coarse-grained" in hybrid framework materials.
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