Minisymposium Presentation

This is the age of separation. Conventional separation methods are energy-intensive and environmentally unsustainable, making adsorption-based techniques a promising alternative. Covalent organic frameworks (COFs) have emerged as highly tunable materials with modular structures, high surface areas, and tailored functionalities, making them ideal for gas separation. However, identifying optimal COFs remains challenging due to the vast number of possible structures. Computational screening provides an efficient solution but relies on standardized datasets of computation-ready experimental structures. While databases like CoRE-MOF offer valuable resources for MOFs, COFs remain underrepresented and lack standardized curation protocols. To address this, we developed the CURATED COFs database, which integrates refinement protocols and automated DFT-based structure optimization via the AiiDA workflow engine. Hosted on the Materials Cloud platform, CURATED COFs ensures open access, reproducibility, and transparency. This talk presents the CURATED COFs database, explores its curation workflows, and highlights its applications, demonstrating how systematic data curation can accelerate COF-based materials discovery.