CURATED-COFs

Clean, Uniform and Refined with Automatic Tracking from Experimental Database (CURATED) COFs from literature.

This repository contains original structures from literature search, with git-tracked corrections.
DFT-optimized frameworks with DDEC charges are available on Materials Cloud.

• cof-frameworks.csv contains the list of COFs
• cof-discarded.csv contains a list of COFs that have been discarded because of duplicate detection, unobserved AA/AB stacking variant, unobserved n-fold interpenetration, or other reasons reported in the document
• cof-papers.csv contains a list of the reference papers for the COFs in the database: for example, p0701 is the reference of COFs 07010N3, 07011N3, 07012N3, and 07013N3
• cifs/ contains all the crystallographic information files (CIFs) for the COFs listed in cof-frameworks.csv and cof-discarded.csv

The database builds on the work of Tong et al., named CoRE-COF-DT280-v2.0.

Structure labels

Cite as

• Original release: D. Ongari, A. V. Yakutovich, L. Talirz and B. Smit, Building a consistent and reproducible database for adsorption evaluation in Covalent-Organic Frameworks, ACS Central Science 2019, 5, 10, 1663-1675 (10.1021/acscentsci.9b00619)

• Update: D. Ongari, L. Talirz and B. Smit, Too Many Materials and Too Many Applications: An Experimental Problem Waiting for a Computational Solution, ACS Central Science 2020, 6, 11, 1890-1900 (10.1021/acscentsci.0c00988)

Help us

Please report new COF structures or mistakes by using this form. Thank you!

For bulk submissions, see here.