Supporting dataset for "Toward structure design rules for light olefin diffusion in small-pore zeolites"

Supporting data for "Toward structure design rules for light olefin diffusion in small-pore zeolites" by P. Cnudde, L. Vanduyfhuys, and V. Van Speybroeck. This dataset contains examples of input files to reproduce the results reported in the main manuscript. Simulations with DFT were carried out with the CP2K software, simulations with the machine learning potential (MLP) were carried out with the i-PO software. For the umbrella sampling and molecular dynamics simulations, the initial and final structures of the trajectories are also provided. A more detailed description of the dataset content is provided in the README.md file herein.