Supporting data for "The Operando Nature of Isobutene in H–SSZ–13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy"

Supporting data for "The Operando Nature of Isobutene in H–SSZ–13 Unraveled by Machine Learning Potentials Beyond DFT Accuracy" by M. Bocus, S. Vandenhaute and V. Van Speybroeck.

This dataset contains examples of input files, submission and analysis scripts, in addition to the molecular dynamics trajectories used to obtain the results reported in the main manuscript. A more detailed description of the dataset content is provided in the README files therein.