Graph gallery

Provenance graphs from real AiiDA-powered research projects

Covalent organic frameworks

Covalent organic frameworks

A database of 324 Covalent Organic Frameworks for computational modelling was prepared and evaluated in silico for carbon capture and storage.

D. Ongari, L. Talirz, A. V. Yakutovich and B. Smit.

doi:10.1021/acscentsci.9b00619
Automated high-throughput Wannier functions

Automated high-throughput Wannier functions

A database of workflows performing the automated computation of maximally-localised Wannier functions in a high-throughput unsupervised fashion.

Giovanni Pizzi, 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 with AiiDA-FLEUR

All-electron ab initio data with AiiDA-FLEUR

~1000 FLEUR calculations with >100K nodes. Every black dot is a node, clustering around the nodes represents the FLEUR code and its input generator on different machines and versions.

Jens Bröder, Daniel Wortmann, Stefan Blügel.

IAS Series 40, p 43-48 (2019)