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)


The code documentation is available on Read the Docs.

A general overview of the vision for AiiDA and its implementation can be found in the article published on Computational Materials Science (see also the open-access version on arXiv); the ADES model it postulates (Automation, Data, Environment, and Sharing) is sketched below.

A mailing list is available for general announcements and questions related to AiiDA.


The ADES pillars: Automation, Data, Environment, Sharing