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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.

doi:10.1021/acscentsci.9b00619

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.

npj Comp. Mater. 6, 66 (2020)

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.

Using the AiiDA-FLEUR package for all-electron ab initio electronic structure data generation and processing in materials science, IAS Series 40, p 43-48 (2019).