Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116


The AiiDA framework¬†is released under the open-source MIT license, to let the community benefit the most from it. In this way, not only we provide libraries for data […]

Flexibility is key to meet the diversity of requests in the computational physics, chemistry and material science communities. The number of distributed codes is growing year by year, […]

Abstracting the clusters from your codes is key to speed up your research and help you focus on the physics rather than spending your time to study the […]


One of the fundamental tasks in modern material simulations is the ability to automate complex numerical procedures, giving the user the ability to streamline the research in a […]

Data provenance refers to the ability to reconstruct all the history of a specific calculation, or scientific result, knowing all steps that brought to it and all parameters […]

Our modern infrastructure for numerical simulations AiiDA is built on top of a unique database solution developed in house, which takes all the benefits of a NoSQL database […]