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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. [ABSTRACT FROM AUTHOR]

Disordered nanoporous and “hard” carbons are widely used in batteries and supercapacitors, but their atomic structures are poorly determined. Here, we combine machine learning and DFT to obtain new atomistic insight into carbonaceous energy materials. We study structural models of porous and graphitic carbons, and Na intercalation as relevant for sodium-ion batteries. [ABSTRACT FROM AUTHOR]

The covalent nature of short hydrogen bonds has been under debate for long. Here we show that the crystal orbital Hamilton population (COHP) bonding indicator gives new, complementary evidence of covalent hydrogen- - acceptor interactions in the molecular solid state. [ABSTRACT FROM AUTHOR]