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

AiiDA v1.1.0 released

A new AiiDA release v1.1.0 is available! You can find more information at our download...
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AiiDA becomes NumFOCUS affiliated project

We are excited to announce that AiiDA has joined the ranks of NumFOCUS affiliated projects...
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AiiDA Hackathon: developing code plugins and robust scientific workflows @ Cineca, Bologna, Italy

The hackathon will take place from February 17  to 21 at Cineca: Via Magnanelli, 6/3,...
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AiiDA v1.0.0 released

After thorough beta-testing, we have just released AiiDA version 1.0.0. This milestone is the result...
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Two doctoral/postdoctoral positions in 1) high-throughput materials discovery, 2) HPC/HTC/HPDA software engineering

Two doctoral/postdoctoral positions are available in the Laboratory for Theory and Simulation of Materials (
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AiiDA documentation available in Chinese

Thanks to tireless volunteer efforts by Jason Yu of South China University of Technology and...
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