AiiDA
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)

Team

Credits

AiiDA is a joint effort of THEOS/MARVEL at EPFL (Switzerland) and of Bosch RTC in Cambridge MA (USA). Its development is supported by a number of supporting partners and institutions. Data generated with AiiDA are disseminated through materialscloud.org.

External contributors

Besides the AiiDA team at EPFL listed below, we thank our numerous external code contributors as well as all plugin developers for making the AiiDA ecosystem what it is today.

The AiiDA team at EPFL

Giovanni Pizzi

Staff Scientist, Theory and Simulation of Materials, EPFL

Simon Adorf

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Casper W. Andersen

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Sebastiaan P. Huber

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Leonid Kahle

PhD Student, Theory and Simulation of Materials, EPFLepfl.ch

Snehal P. Kumbhar

Web/Data Engineer, Theory and Simulation of Materials, EPFLepfl.ch

Marnik Bercx

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Elsa Passaro

Application Support Specialist, Laboratory of molecular simulation and Theory and Simulation of Materials, EPFLepfl.ch

Francisco F. Ramirez

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Leopold Talirz

PostDoc Research Scientist, Laboratory of molecular simulation and Theory and Simulation of Materials, EPFLepfl.ch

Aliaksandr Yakutovich

PostDoc Research Scientist, Laboratory of molecular simulation and Theory and Simulation of Materials, EPFLepfl.ch

Flaviano Dos Santos

PostDoc Research Scientist, Theory and Simulation of Materials, EPFLepfl.ch

Boris Kozinsky

Professor, Materials Intelligence Research, Harvard University (USA)harvard.edu

Nicola Marzari

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

Former members

  • Riccardo Sabatini (EPFL, 2013-2015 – now at Human Longevity)
  • Andrea Cepellotti (EPFL, 2011-2016 – now at UC Berkeley)
  • Andrius Merkys (EPFL, 2014-2015, – now at Vilnius University Institute of Biotechnology)
  • Nicolas Mounet (EPFL, 2015-2018 – now at CERN)
  • Rico Häuselmann (EPFL, 2016-2018 – now at IBM research)
  • Fernando Gargiulo (EPFL, 2015-2017, – now at ENEL Italy)
  • Martin Uhrin (EPFL, 2015-2019, now at DTU)
  • Spyros Zoupanos (EPFL, 2015-2019)
  • Conrad Johnston (EPFL, 2018-2019)