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)

Open Science

While AiiDA does not enforce publication of any resources, AiiDA aims to make Open Science easy and provides numerous ways of sharing data, knowledge and capabilities:

AiiDA users can export their provenance graph and share it with others. When uploaded to Materials Cloud, peers can browse the graph interactively, download individual files or the whole database, and start their research right from where the original author left off.

On the AiiDA registry, users can share self-documenting AiiDA workflows, along with plugins for new simulation codes, data types, schedulers and more.

The AiiDA lab allows users to wrap AiiDA workflows in interactive web applications. Using jupyter notebooks, computational researchers can share intuitive turn-key solutions with their experimental peers, researchers from companies and the scientific community at large.