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

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.