Influence of aluminium distribution on the diffusion mechanisms and pairing of [Cu(NH3)2]+ complexes in Cu-CHA
Description
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
Resources
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http://data.europa.eu/88u/dataset/oai-zenodo-org-14290247 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-14290247 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-14290247 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-14290247 |