This Materials cloud entry contains the data of our metal organic framework (MOF) database.  In the following, the different files and folders are explained:


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1. The file mof_structures.tar contains the structures of the hypothetical MOFs developed in this study.


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2. The file mof_data.csv contains the gas adsorption properties of the MOFs. The chemical and geometric features used for diversity analysis are also provided in this file.


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3. The files in the folder diversity_metrics contain the data used for computing the three diversity metrics, i.e., variety, balance, and disparity.
kms refers to k-means sampling approach for binning the space.