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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arXiv · 2305.05536

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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Abstract

Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB$_{2}$ 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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Zoé Faure Beaulieu, Thomas C. Nicholas, John L. A. Gardner, Andrew L. Goodwin, Volker L. Deringer. 2023-05-09. Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks. https://arxiv.org/abs/2305.05536

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