"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).