Materials Cloud

Materials Cloud is built to enable the seamless sharing and dissemination of resources in computational materials science, offering educational, research, and archiving tools; simulation software and services; and curated and raw data. These underpin published results and empower data-based discovery, compliant with data management plans and the FAIR principles.

In the Materials Cloud you can browse, explore, download, or deposit raw and curated data (in the Discover (opens in new tab), Explore (opens in new tab), and Archive (opens in new tab) sections); you can access cloud or redeployable simulation services (from AiiDAlab (opens in new tab) turnkey simulations to the Quantum Mobile (opens in new tab) virtual machine, the AiiDA registry (opens in new tab) of plugins and workflows, and the OSSCAR notebooks (opens in new tab), in the Work (opens in new tab) section), and you can use all our educational material, tutorials and lectures (in the Learn (opens in new tab) section).

The Materials Cloud allows you to share your scientific results to make them:

• Comprehensive: Share the entire workflows and provenance graphs of your calculations, and not just individual input and output files.
• Downloadable: Download individual files or entire databases at the click of a button.
• Browsable: Browse and query calculations directly from a web browser.
• Repurposable: Download and import any database and start your calculations from where the original authors left off.

Materials Cloud is powered by AiiDA (opens in new tab), an open-source Python infrastructure to manage and persist the ever-growing amount and complexity of workflows and data in computational science.

History and outlook

The vision for the project nucleated in 2010, with the FET MARVEL Flagship Proposal, and took shape in 2013, with the SNSF MARVEL NCCR (opens in new tab), and in 2015, with the H2020 MaX Centre of Excellence (opens in new tab).

Today, Materials Cloud is supported by a consortium of partners, including a Go-FAIR implementation network (opens in new tab), is a recommended repository of the Swiss National Science Foundation (opens in new tab), European Commission through Open Research Europe (opens in new tab) and of Nature Scientific Data (opens in new tab), and remains open to further partnerships.

Materials Cloud supports Open Science and FAIR sharing (opens in new tab) of research data in the field of Materials Science.

Research data can be made open, findable and accessible by publishing it on Materials Cloud Archive (opens in new tab), an open repository for research data that are relevant to computational materials science. Submissions receive persistent DOIs and a guaranteed lifetime of at least 10 years from submission.

In order to support researchers using Materials Cloud in preparing grant proposals, we also provide templates for data management plans (DMPs) (opens in new tab).

In addition, the entire workflows of calculations, when performed using AiiDA (opens in new tab), can also be disseminated in their entirety using the Explore (opens in new tab) and Discover (opens in new tab) sections of the Materials Cloud, providing a beyond-FAIR comprehensive release of the simulations with their full provenance, and making entire simulation workflows fully reproducible.

Finally, AiiDA workflows can be run seamlessly in AiiDAlab (opens in new tab), a web platform where users can access their personal AiiDA environment in the cloud, and manage workflows through tailored and lightweight web applications, directly in the browser.