In silico prediction and screening of modular crystal structures via a high-throughput genomic approach.

摘要: High-throughput computational methods capable of predicting, evaluating and identifying promising synthetic candidates with desired properties are highly appealing to today's scientists. Despite some successes, in silico design crystalline materials complex three-dimensionally extended structures remains challenging. Here we demonstrate the application a new genomic approach ABC-6 zeolites, family industrially important catalysts whose built from stacking modular six-ring layers. The sequences layer stacking, which deem genes this family, determine zeolites. By enumerating these gene-like sequences, have identified 1,127 most realizable out 78 groups 84,292 theoretical ones, experimentally realized 2 them. Our can extract crucial structural information directly enabling high-throughput identification targets among large number candidate structures.