AiiDA: an ecosystem to further develop, execute and share data around the world

AiiDA (Automated Interactive Infrastructure and Database for Computational Science) is one of H2020 Materials design at the exascale – Centre of Excellence (MaX’s CoE) results [2015 -2018] created in partnership with NCCR MARVEL.

AiiDA is a flexible and scalable informatics’ infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results.

Thanks to this open source software researchers are able to reproduce, share, realize and store the data collected or obtained from the studies and simulations. Its web interface is user-friendly and researchers are able to run simulations and to analyse the results.

MaX and its partners have imagined a world where collaboration and sharing of results/data in the innovative materials research field, simulations and modelling can be open and within reach of researchers, investors and companies across Europe.

Through AiiDA the scientific community can run complex scientific workflows, stores computed data locally or in the cloud.

AiiDA’s Value-Proposition

One of the most important benefits of AiiDA is the interoperability aspects.

Researchers can take results from other research groups and use them to pursue their own scientific purposes seamlessly. Indeed, the code can be processed, reprocessed and stored endlessly through this application.

Companies are able to simulate many molecule combinations with an important reduction of costs. The values and the benefits that AiiDA project implicates have just started. Some achievements to date:

  • New molecules discovery
  • Development of innovative materials and the use of them in multiple industries.

All the potentialities of this project are exciting and not predictable.


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