Supplementary Data for "Exploring the Chemical Space of Metal–Organic Frameworks with rht Topology for High Capacity Hydrogen Storage"

This dataset includes optimization and simulation inputs, optimized structures, building blocks, computed hydrogen uptakes and textural properties of the metal–organic frameworks that correspond with work in "Exploring the Chemical Space of Metal–Organic Frameworks with rht Topology for High Capacity Hydrogen Storage" (DOI: 10.1021/acs.jpcc.4c00638).本数据集涵盖了与研究论文《探索具有rht拓扑的金属有机框架（metal–organic frameworks，MOFs）的化学空间以实现高容量储氢》（DOI: 10.1021/acs.jpcc.4c00638）相关的金属有机框架的优化与模拟输入参数、优化后结构、构筑基元、计算得到的氢吸附量以及织构性质。