Supplementary data (CC BY-NC-SA 4.0): A reactive neural network framework for water-loaded acidic zeolites

<strong>Content (Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International</strong><strong>):</strong> Neural Network Potential (NNP) files (SchNet architecture, compatible with SchnetPack 1.0) trained on SCAN+D3(BJ) data NNP files of the \(\Delta\)-learned model trained on \(\omega\)B97X-D3(BJ) data along with an example for (single-point) calculations using SchnetPack (version 1.0) Energy and force data (ASE trajectory files) calculated at the DFT (SCAN+D3(BJ)), NNP and ReaxFF level for error statistics of the NNP generalization tests Trajectories of NNP level MD simulations (ASE trajectory files) for all generalization tests Trajectories for all NEB calculations The trajectory files (points 3-5) are openly available (CC BY 4.0) in another Zenodo repository version (https://doi.org/10.5281/zenodo.8141614).