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.

Related Organizations

National Centre of Scientific Research Demokritos
Greece

Keywords

Machine Learning, ZIFs, gas separation, molecular dynamics, transition state theory, diffusivity, data mining

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