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)

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

Job opening: Materials Cloud Software Engineer/Web developer (EPFL)

An open position for a software engineer/web developer is available at EPFL (Lausanne, Switzerland), under...
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AiiDA common workflows paper published

The paper “Common workflows for computing material properties using different quantum engines” was published today...
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Report on the 2021 AiiDA tutorial now available

Last month we held our annual AiiDA’s introductory tutorial (from the 5th to the 9th of...
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AiiDA virtual tutorial 2021: registration now open!

The AiiDA team are pleased to announce that registration for our upcoming virtual tutorial (July...
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New positions in the THEOS group, EPFL

There are three new openings at EPFL in the group of Prof. Marzari for a...
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Interested in a summer project working on AiiDA?

After a successful Google Summer of Code (GSOC) 2020 under the NumFocus umbrella, the AiiDA...
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