Dataset and structure database for an ML model to predict diffusivity in ZIF variants

This dataset accompanies the publication titled "Data Mining for Predicting Gas Diffusivity in Zeolitic-imidazolate Frameworks (ZIFs)" (DOI: https://doi.org/10.1039/D2TA02624D) ESI_2_dataset.xlsx: Descriptors for all ZIFs of the publication and simulations output, in the form of diffusivities of gas molecules (He up to iso-butane), in all ZIFs. ZIF_database.zip: ZIP file containing all ZIFs prepared by the authors (as discussed in the publication), through various units replacements, in the SOD topology, in .pdb format.