Supporting data for "A Consistent Dynamics View on Nanoporous Catalysts in Action Across Length and Time Scales"

Supporting data for "A Consistent Dynamics View on Nanoporous Catalysts in Action Across Length and Time Scales" by V. Van Speybroeck, M. Bocus, W. Chen and P. Cnudde. This dataset contains examples of input files, submission and analysis scripts, in addition to part of the molecular dynamics trajectories used to obtain the results reported in the manuscript. The data is divided in 3 subdirectories corresponding to the 3 investigated case studies, namely the diffusion of oxygenated molecules in H-SSZ-13, the diffusion of hydrocarbons in H-SSZ-13, and the methylation of benzene in H-SSZ-24. Additional information on the data organization in the three subdirectories is provided in the corresponding README files.