Precision-Engineered Metal-Organic Frameworks (PE-MOFs)

This Zenodo record hosts the computationally predicted structures of 94,823 Precision-Engineered Metal-Organic Frameworks (PE-MOFs), designed using a fine-tuned Reverse Topological Approach (RTA). The structures are provided as part of a large-scale effort to systematically explore the vast combinatorial design space of metal and organic building units (BUs), pairing them based on geometric signatures and topological compatibility. These structures are optimized and curated for applications such as post-combustion CO2 capture. In this repository, you will find: Fully optimized structures of PE-MOFs: cif files provided in standard formats compatible with molecular simulation tools for further analysis and exploration.Note: This Zenodo record only provides the computational structures. For the accompanying code, tools, and data used to generate these structures, please visit the GitHub repository here. https://github.com/xiaoyu961031/Fine-tuned-RTA If you use this dataset in your work, please cite our related publication:Wu, X., Jiang, J. (2024). Precision-engineered metal-organic frameworks: Fine-tuning reverse topological structure prediction and design. Chemical Science, 2024, DOI: 10.1039/D4SC05616G