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.
Cite as:
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, in press (10.1021/acscentsci.9b00619)