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 AiiDA framework is released under the permissive MIT open-source license, making it suitable for use in both in academic and commercial settings. AiiDA is developed publicly on the […]

Flexibility is a key requirement in order to match the diversity of scientific challenges in the computational physics, chemistry and material science communities. For this reason, AiiDA was […]

Abstracting the interaction with remote compute resources is key for reducing the time spent on fixing typos and studying the documentation of your job scheduler and increasing time […]


One of the fundamental tasks in modern computational materials science is to automate complex numerical procedures, involving multi-step procedures and integrating different simulation softwares. In AiiDA, workflow authors […]

Keeping track of data provenance means being able to reconstruct the complete history of each calculation or scientific result, including all steps that lead up to it and all parameters […]

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 […]