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)

October 2013

Here are the new features implemented this month:

  • MOKA Structures can now be visualised thanks to the bindings with Moka.
  • ICSD Structures can now be pulled from the ICSD database and converted in the AiiDA database.