Accelerating the detection of unfeasible hypothetical zeolites via symmetric local interatomic distance criteria

• Published in: Chinese chemical letters 2017-07, Vol.28 (7), p.1365-1368
• Main Authors: Lu, Jun-Ran, Shi, Chao, Li, Yi, Yu, Ji-Hong
• Format: Article
• Language: English
• Subjects: Crystal structure; Hypothetical structure; Local interatomic distance; Structure evaluation; Structure prediction; Zeolite; 分子筛; 原子间; 合成条件; 对称约束; 检测; 沸石结构; 评价标准; 距离
• ISSN: 1001-8417; 1878-5964
• DOI: 10.1016/j.cclet.2017.04.010

In silico prediction of potential synthetic targets is the prerequisite for function-led discovery of new zeolites. Millions of hypothetical zeolitic structures have been predicted via various computational methods, but most of them are experimentally inaccessible under conventional synthetic conditions.Screening out unfeasible structures is crucial for the selection of synthetic targets with desired functions.The local interatomic distance（LID） criteria are a set of structure rules strictly obeyed by all existing zeolite framework types. Using these criteria, many unfeasible hypothetical structures have been detected. However, to calculate their LIDs, all hypothetical structures need to be fully optimized without symmetry constraints. When evaluating a large number of hypothetical structures, such calculations may become too computationally expensive due to the forbiddingly high degree of freedom. Here, we propose calculating LIDs among structures optimized with symmetry constraints and using them as new structure evaluation criteria, i.e., the LIDsymcriteria, to screen out unfeasible hypothetical structures. We find that the LIDsymcriteria can detect unfeasible structures as many as the original non-symmetric LID criteria do, yet require at least one order of magnitude less computation at the initial geometry optimization stage.