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

All-electron ab initio data generation and processing with AiiDA-FLEUR

Image 3 of 3

~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).

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).