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• W4386069135 abstract "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." @default.
• W4386069135 created "2023-08-23" @default.
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• W4386069135 date "2023-01-01" @default.
• W4386069135 modified "2023-09-26" @default.
• W4386069135 title "Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks" @default.
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• W4386069135 doi "https://doi.org/10.1039/d3cc02265j" @default.
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• W4386069135 hasPublicationYear "2023" @default.
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