Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB 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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| http://dx.doi.org/10.1039/d3cc02265j | DOI Listing |
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