Dataset of simulations of SmartDeZIgn

This table contains the results of simulations of SmartDeZIgn project. More analytically: Structural characteristics for each ZIF of our dataset the were used as descriptors to train Machine Learning models. Moreover, calculated diffusivities, solubilities and permeabilities of He, H2, O2, CO2, N2, CH4, ethylene, ethane, propylene, propane, n-butane and iso-butane in each of the ZIFs of the dataset本表格收录了SmartDeZIgn项目的模拟实验结果。具体而言：本数据集内各沸石咪唑酯骨架（ZIF）的结构特征被用作描述符，用于训练机器学习（Machine Learning）模型。此外，本数据集各ZIF中氦（He）、氢（H₂）、氧（O₂）、二氧化碳（CO₂）、氮（N₂）、甲烷（CH₄）、乙烯、乙烷、丙烯、丙烷、正丁烷与异丁烷的计算扩散系数、溶解度与渗透系数均包含于该数据集内。