Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

AiiDA Graph Gallery

Covalent Organic Frameworks

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A database of 324 Covalent Organic Frameworks for computational modeling was prepared and evaluated in silico for carbon capture and storage.
Authors: D. Ongari, L. Talirz, A. V. Yakutovich and B. Smit. doi:10.1021/acscentsci.9b00619

If you’d like to see your own AiiDA graph here, render an image for your own graph and send it to, together with a short description, authors and a link to the corresponding publication (if applicable).