Analogy Powered by Prediction and Structural Invariants: Computationally Led Discovery of a Mesoporous Hydrogen-Bonded Organic Cage Crystal

作者：Qiang Zhu, Jay Johal, Daniel E. Widdowson, Zhongfu Pang, Boyu Li, Christopher M. Kane, Vitaliy A. Kurlin, Graeme Matthew Day, Marc A. Little, Andrew I. Cooper · 发表于：Journal of the American Chemical Society · 年份：2022 · DOI：10.1021/jacs.2c02653 · 被引用次数：69 · 研究领域：Metal-Organic Frameworks: Synthesis and Applications、Covalent Organic Framework Applications、Machine Learning in Materials Science

. More broadly, this approach overcomes the difficulties in comparing predicted molecular crystals with varying lattice parameters, thus allowing for the systematic comparison of energy-structure landscapes for chemically dissimilar molecules.