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 project is a joint effort of THEOS/MARVEL at EPFL (Switzerland) and of Bosch RTC in Cambridge MA (USA). Its development is supported by the Swiss MARVEL NCCR and the European Center of Excellence MaX (Materials design at the Exascale).
The data dissemination platform is available at

The AiiDA team

Giovanni Pizzi

Staff Scientist, Theory and Simulation of Materials,

Andrius Merkys

PhD Student,
Vilnius University Institute of Biotechnology

Martin Uhrin

PostDoc Research Scientist, Theory and Simulation of Materials,

Spyros Zoupanos

PostDoc Software Engineer, Theory and Simulation of Materials,

Snehal P. Kumbhar

Web/Data Engineer, Theory and Simulation of Materials,

Leonid Kahle

PhD Student, Theory and Simulation of Materials,

Sebastiaan P. Huber

PostDoc Research Scientist, Theory and Simulation of Materials,

Leopold Talirz

PostDoc Research Scientist, Laboratory of molecular simulation,

Boris Kozinsky

Director at Bosch Research and Technology Center, Cambridge MA (USA)

Nicola Marzari

Chair, Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, EPFL

Former members

  • Riccardo Sabatini (EPFL, 2013-2015 – now at Human Longevity).
  • Andrea Cepellotti (EPFL, 2011-2016 – now at UC Berkeley)
  • Nicolas Mounet (EPFL, 2015-2018 – now at CERN)
  • Rico H√§uselmann (EPFL, 2016-2018 – now at IBM research)
  • Fernando Gargiulo (EPFL, 2015-2017, – now at ENEL)

AiiDA contributors

We acknowledge all the contributors to the code. As the list is becoming pretty long, we keep it up to date directly in the code on GitHub.

Furthermore, we also acknowledge the contributions of all plugin developers.