Materials Cloud

Material workflow tools


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Computational simulations constitute an integral part of materials science, bridging between theory and experiments. To date, running advanced scientific software requires expert knowledge not only on the phenomena to be modelled, but also on how to access and operate high-performance computing (HPC) resources, as well as on how to develop, compile and install the relevant software.

To mitigate these challenges and to offer a common ground for researchers, Materials Cloud hosts AiiDAlab, a lightweight web platform that provides a Jupyter-based environment pre-configured with the AiiDA materials informatics infrastructure for automated workflows and provenance tracking, as well as a number of other tools that are commonly used in computational material science.
Exploiting modern web technologies, AiiDAlab grants the capability of working with advanced simulation tools to any interested researcher.

The service is provided to NFFA-Europe users with a preinstalled version of the Quantum ESPRESSO code and the corresponding app, which enable users to run density-functional theory calculations using turn-key workflows and to compute properties of materials, such as the electronic band structure and the density of states and equilibrium geometries. Other apps can be installed via the app registry.


Calculated output of the AiiDAlab Quantum Espresso app


Davide Grassano,

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