Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA

This is the dataset for the following publication: Bjerregaard, J.D., Votsmeier, M. & Grönbeck, H. Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA. Nat. Commun. 16, 603 (2025). https://doi.org/10.1038/s41467-025-55859-1 It contains the following files: -Source data for all plots -Training and validation data used to train the machine learning force field in the DeepMD-kit format -First and last structure of the molecular dynamics trajectories