AiiDA
Automated Interactive Infrastructure and Database for Computational Science

⚙ Workflows

Data provenance

? Plugin framework

HPC Interface

Open Science

? Open source


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

Automated high-throughput Wannier functions

Image 2 of 3

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

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