"Clean, Uniform, Refined with Automatic Tracking from Experimental Database" (CURATED) of Covalent Organic Frameworks (COFs).

• 324 COFs parsed from the literature and conveniently labelled
• 308 provided with DFT-optimized unit cell and geometry, with DDEC partial charges for molecular simulations (14 excluded because they contain counter-ions, 2 failed the DFT calculation)
• geometric pore properties computed for both the original and the optimized structures
• 296 porous COFs evaluated for Carbon Capture & Storage (CCS), considering simulated CO₂ and N₂ isotherms.

Note: Charged structures (i.e., containing counterions) are excluded from the DFT optimization and non-porous structures are further excluded from CCS evaluation.

Update December 2019

• Upgrade workflows to AiiDA v1.0
• Include COFs reported January-August 2019.
• In total, 417 COFs parsed from the literature, 395 DFT-optimized with DDEC charges, 376 evaluated for CCS.

Update February 2020

• Include COFs reported until February 1st 2020 (505 COFs in total).

Update June 2020

• Include COFs reported until June 1st 2020 (574 COFs in total).

Update September 2020

• Include further applications (H₂ storage, O₂ storage, Xe/Kr separation, H₂S separation) for the same set of 574 COFs.

Update October 2020

• Include COFs reported until October 1st 2020 (626 COFs in total).

Update February 2021

• Include COFs reported until February 1st 2021 (632 COFs in total).
• Discard duplicates; make conventional names unique.
• Discard unobserved stacking variants / unobserved n-fold interpenetration.
• Various corrections of structures.

Update June 2021

• Include COFs reported until June 1st 2021 (648 COFs in total).
• 41 new COFs, 25 discarded (mostly duplicates).

Update July 2022

• Include COFs reported until July 1st 2022 (871 COFs in total).
• 226 new COFs, 30 discarded (mostly duplicates).

Please find the appropriate journal reference in 10.24435/materialscloud:2020.0029/v1.