DFTB and MACE-MP MD Simulation Data of Water in the MOF Zn-GGH

Abstract

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-Glyoxime-Histidine Framework"; Fatemeh Keshavarz, Stefanie Kröll, Jakob Gamper, Josef M. Gallmetzer, Thomas S. Hofer, Nima Rezaei, Bernardo Barbiellini; Chemistry of Materials 2026 38(5) 2184 -- 2200 DOI: 10.1021/acs.chemmater.5c01961 This data includes: initial configurations of the MD simulations of the investigated systems at different temperatures (248, 273, 298, 325, 350K) and different loadings (DFTB: 0, 1, 2, 4, 8, 16; MACE-MP: 8, 16, 24, 32, 34) an extensive set of configuraitons with data to restart individual DFTB and MACE-MP MD simulations a complete set of instruction files for individual MD simulations including simulation settings the utilized parameter files including the definition of molecular builiding units, SHAKE constraint bond lengths and the settings for the DFTB calculations lattice parameter data obtained from the MD simulations dihedral angle data for the systems presented in the article ensemble-averaged XRD patterns (Mo-Kalpha radiation) for the systems presented in the article pore size distribution data for the systems presented in the article water diffusion data obtained from the MD simulations interaction energy data for the systems presented in the article Since the entire combined trajectories of the MD runs amount to >1TB of data, they were not recovered. Reproducibility of the simulations is guaranteed by the collected metadata (i.e. restart and input files along with the simulation parameters). Published paper figure images and plotting scripts are intentionally excluded. The retained reproducibility path is provided by the recovered source data. This research was funded in whole or in part by the Austrian Science Fund (FWF) grant DOI 10.55776/P35427. For open access purposes, the author has applied a CC BY public copyright license to any author accepted manuscript version arising from this submission. The computational results presented have been achieved (in part) using the HPC infrastructure LEO of the University of Innsbruck.