Graph Gallery#
Covalent Organic Frameworks#

A database of 324 Covalent Organic Frameworks for computational modelling was prepared and evaluated in silico for carbon capture and storage.#
Authors: D. Ongari, L. Talirz, A. V. Yakutovich and B. Smit.
Automated high-throughput Wannier functions#

A database of a few hundred workflows performing the automated computation of maximally-localised Wannier functions in a high-throughput unsupervised fashion.#
Authors: Giovanni Pizzi. The data is published in: V. Vitale, G. Pizzi, A. Marrazzo, J. R. Yates, N. Marzari, A. A. Mostofi.
All-electron ab initio data generation and processing with AiiDA-FLEUR#

~1000 FLEUR calculations with >100 K nodes. Every black dot is a node, clustering around the nodes represents the FLEUR code and its input generator on different machines and versions. Nodes far out represent crystal structures.#
Authors: Jens Bröder, Daniel Wortmann, Stefan Blügel.