Supporting dataset for "27Al NMR chemical shifts in zeolite MFI via machine learning acceleration of structure sampling and shift prediction"

This dataset includes includes training databases of CHA, MOR and MFI zeolites, trained kernel ridge regression (KRR) models, and the initial structures utilized in the study. A more detailed description of the dataset can be found in the README file.

Note, all MD simulations were performed using SiAlOH1 ML potential from the work of Erlebach et al. (Erlebach et al., Nat Commun 15, 4215 (2024)), available at: https://doi.org/10.5281/zenodo.10361794.