DFTB and MACE-MP MD Simulation Data of Water in the MOF Zn-GGH
This dataset contains recovered DFTB and MACE-MP simulation data supporting the analysis of water storage in the metal-organic framework material Zn-GGH in the associated publication in the journal Chemistry of Materials: "Metal-Organic Framework Flexibility Boosting Atmospheric Water Harvesting by a Zinc-Based Glycine...
Stefanie Kröll, Jakob Gamper, Josef M. Gallmetzer et al.
· Zenodo (CERN European Organi... · 0 citations