Automated Interactive Infrastructure and Database for Computational Science

If you use AiiDA please cite:
AiiDA 1.0: S.P. Huber et al. arXiv:2003.12476 (2020)
AiiDA 0.x: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access)

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, arXiv:1909.00433

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).