Computational Supplement to "Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications"

This dataset entry contains recovered computational data supporting the article Parametrization of Zirconium for DFTB3/3OB: A Pathway to Study Complex Zr-Compounds for Biomedical and Material Science Applications. The content is structured as follows: 3OB-Zr_sk_files.zip: Slater-Koster files created within the work of the paper: Zr-X.skf (where X = all elements in the original 3OB set and Zr) sk_tables.zip: Python scripts to create the Slater-Koster tables for Zr-X.skf (where X = all elements in the original 3OB set and Zr), Crystal23 input files to create the reference band structure of Zr(hcp), reference band structure of Zr(hcp) repulsive_fitting.zip: Python scripts for fitting of the repulsive potentials of Zr-X (where X = all elements in the original 3OB set and Zr), training datasets used for the repulsive fitting zr_desferrioxamine-b.zip: input files for the energy minimizations of zirconium desferrioxamine B at B3LYP and DFTB3/3OB level of theory md_simulation.zip: input and setup files to re-create the PQ MD simulations of UiO-66 and UiO-67, energy output files raw_data_of_plots.zip: raw data files to re-create the band structure comparison plot and XRD comparison plots, open document spreadsheet file summarizing information about the RMSD calculation of the CSD structures ionic_solids.zip: DFTB+ input files for the energy minimizations of ZrC and tetragonal ZrO2 csd_structures.zip: ASE database file containing all 1,897 CSD structures used for the RMSD calculation 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 Nos: 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 would like to express their gratitude to Maxime Van den Bossche for expeditiously addressing the issues encountered when working with the Hotcent and Tango software, as well as Thomas Bredow for providing the pob-TZVPD-rev2 basis set aimed at treating metallic zirconium systems. Open access funding provided by Universitat Innsbruck/KEMÖ.