Computational Supplement to "Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO Frameworks"

This dataset entry contains recovered computational data supporting the article Assessing Structural, Thermal, and Mechanical Properties of Zirconium-Based Metal-Organic Frameworks via DFTB3/3OB MD Simulations: A Benchmark Beyond UiO Frameworks The content is structured as follows: dftb3-3ob_md.zip: input and setup files to re-create the PQ MD simulations at DFTB3/3OB level of theory, associated energy output files raw_data_of_plots.zip: raw data files to re-create all figures of the publication as well as the associated supplementary material hsesol_crystal.zip: input and output files of all CRYSTAL23 calculations at HSEsol level of theory mace-dac-1_md.zip: input and setup files to re-create the PQ MD simulations at MACE-DAC-1 level of theory, associated energy output files Figures and plotting scripts used in the publication are deliberately omitted. Reproducibility is ensured through the provided source data. This research was funded in part by the Austrian Science Fund (FWF) [grant number: I6735 and P35427, DOI: 10.55776/I6735 and 10.55776/P35427]. For open access purposes, the authors have applied a CC BY public copyright license to any author accepted manuscript version arising from this submission. The authors gratefully acknowledge Hong Xu, Przemysław Jodłowski, and Thomas Devic for kindly providing the experimental PXRD data of MOF-801, MIL-140A, and MIL-163, respectively, which have been used for comparison with the calculated diffraction patterns. Open Access funding provided by Universitat Innsbruck.