Unveiling Hidden Zeolitic Imidazolate Frameworks Guided by Intuition‐Based Geometrical Factors

Herein, synthesizable candidate topologies to form zeolitic imidazolate frameworks (ZIFs) are efficiently identified from over 2 000 000 hypothetical structures in zeolite databases, using structural descriptors extracted from known ZIFs. A combination of intuition‐based structural descriptors, such as ring patterns, node numbers, and TOT bridging angles (T = tetrahedral metal nodes in zeolites and ZIFs), is used as data filters to eliminate topologies infeasible for ZIF formation. Carefully chosen structural descriptors facilitate the prediction of plausible ZIF topologies. To investigate potential applications as porous ZIFs, this work performs hydrogen adsorption screening and suggested notable target ZIFs. The collection of new plausible ZIFs, derived from the combined descriptors, will be a structural blueprint for synthetic chemists. A library of 207 future zeolitic imidazolate frameworks (ZIFs) is proposed. From 2 million hypothetical zeolites, 207 synthesizable ZIFs are effectively filtered through intuition‐based geometrical factors. This new dataset will accelerate the experimental discovery of future ZIFs.