Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks

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 chemi...

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Detalles Bibliográficos
Autores principales: Faure Beaulieu, Zoé, Nicholas, Thomas C., Gardner, John L. A., Goodwin, Andrew L., Deringer, Volker L.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2023
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10513772/
https://www.ncbi.nlm.nih.gov/pubmed/37668310
http://dx.doi.org/10.1039/d3cc02265j
Descripción
Sumario: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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