Iridium-Doped Monoclinic Zirconia as a Catalyst for the Oxygen Evolution Reaction

<p dir="ltr"><b>Description:</b><br>The data for this project is organized in a repository containing both the datasets and analysis tools for a computational density functional theory study concerning iridium-doped monoclinic zirconia (-111) surfaces (publication DOI: <a href="https://doi.org/10.1002/cctc.202500769" target="_blank">https://doi.org/10.1002/cctc.202500769</a>). It includes Jupyter notebooks for computation and illustrations results of stability, free energy, density of states, magnetization densities, along with scripts for re-optimizing structures using VASP and ASE.</p><p><br></p><p dir="ltr">See the README file in the repository for instructions on how to access the data.</p><p dir="ltr"><b>Licenses:</b></p><ul><li>All data is published under the CC BY 4.0 license</li><li>All code is published under the GPLv3 license.</li></ul><p dir="ltr">The CC BY 4.0 license specifically applies to all data located under:</p><ul><li>Iridium-Doped_Monoclinic_ZrO2_-111/data_management/data/ - CC BY 4.0 license</li><li>Iridium-Doped_Monoclinic_ZrO2_-111_v2/DOS_tasks/ - CC BY 4.0 license</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/vib_calculations/ - CC BY 4.0 license</li><li>Iridium-Doped_Monoclinic_ZrO2_-111_v2/magnetization density CHGCARs/ - CC BY 4.0 license</li><li>Iridium-Doped_Monoclinic_ZrO2_-111_v2/ML_data/ - CC BY 4.0 license</li></ul><p dir="ltr">The MIT license specifically applies to all files located (under):</p><ul><li>Iridium-Doped_Monoclinic_ZrO2_-111/data_management/ - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/Redo_DFT/ - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/utils/ - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/VASP_setup/ - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/vib_calculations/ - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/DOS.ipynb - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/ML_data.ipynb - GPLv3 license © Copyright 2025 Technical University of Denmark</li><li>Iridium-Doped_Monoclinic_ZrO2_-111/stability_and_free_energy_analysis.ipynb - GPLv3 license © Copyright 2025 Technical University of Denmark</li></ul><p><br></p>