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., arXiv:2007.10312 (2020)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

What is AiiDA?

AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.


AiiDA is built to support and streamline the four core pillars of the ADES model: Automation, Data, Environment, and Sharing. Key features include:

  • Workflows: AiiDA allows to build and execute complex, auto-documenting workflows linked to multiple codes on local and remote computers.
  • High-throughput: AiiDA’s event-based workflow engine supports tens of thousands of processes per hour with full check-pointing.
  • Data provenance: AiiDA automatically tracks and records inputs, outputs and metadata of all calculations and workflows in extensive provenance graphs that preserve the full lineage of all data.
  • Advanced queries: AiiDA’s query language enables fast graph queries on millions of nodes.
  • Plugin interface: AiiDA can support via plugins any computational code and data analytics tool, data type, scheduler, connection mode, etc. (see public plugin repository)
  • HPC interface: AiiDA can seamlessly deal with heterogeneous and remote computing resources; it works with many schedulers out of the box (SLURM, PBS Pro, torque, SGE or LSF).
  • Open science: AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the Archive and Explore sections of Materials Cloud.
  • Open source: AiiDA is released under the MIT open-source license.

Most recent news

Two 4-year postdoctoral positions (Marzari@EPFL)

There are two positions for computational materials scientist/software scientists immediately available in our laboratory for...

AiiDA v1.4.0 released

This is the fourth minor version of the v1 series and comes with some important...

AiiDA and Materials Cloud papers published in Nature’s Scientific Data

The new paper on AiiDA (describing all the work happened in the past 4+ years)...

AiiDA virtual tutorial report

A few weeks ago we organised the first virtual edition of our AiiDA tutorial week....

AiiDA v1.3.0 released

A new AiiDA release v1.3.0 is available! You can find more information at our download...

AiiDA virtual tutorial registration now open

The AiiDA team are pleased to announce that registration for our annual tutorial week (July...