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

Automated high-throughput Wannier functions

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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).

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