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TERATEC 2017 Forum
Workshop 6 - Wednesday, June 28, from 14h00 to 17h30
Big Data for materials sciences

Managing computational materials science in the high-throughput era: The ADES model and the AiiDA infrastructure
Giovanni PIZZI, Senior scientist, EPFL Lausanne, Switzerland

Abstract : Thanks to the combination of the advances in simulation codes and the exponential increase in computer power, "Materials by design" has become a powerful approach in Materials Science. This approach often requires to run large numbers of simulations and to build databases of computed properties. A key challenge is the need of a materials informatics platform to automatically prepare, execute and monitor workflows of calculations, and then retrieve and store the results in a format easy to browse and query. Such infrastructure should offer a fast learning curve, and encourage sharing of codes, results and workflows.

In this talk I will illustrate the platform requirements, that we have identified in the four "ADES" pillars: Automation, Data, Environment, and Sharing.

I will then describe how we have implemented these in our open-source AiiDA platform [1] (http://www.aiida.net) whose design, based on directed acyclic graphs, aims at storing the complete provenance of the research data, facilitating its analysis to accelerate scientific discovery.

[1] G. Pizzi et al., Comp. Mat. Sci. 111, 218-230 (2016)

Biography : Giovanni Pizzi obtained his PhD in Physics cum laude from Scuola Normale Superiore (Pisa, Italy) in 2012. He then moved to the Materials department of EPFL (Lausanne, Switzerland) as a postdoc and now senior scientist. Author of 1 patent, 20 scientific papers and 3 open-source scientific codes, his interests focus on the discovery and design of novel materials and the optimisation of their properties. At EPFL, beside his scientific research, he coordinates the development team of AiiDA, a platform to automate and manage the simulations of materials, store the resulting data in databases, perform data analytics, automate scientific workflows and share them.

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Find the technical workshop of the previous edition of the Forum TERATEC dealing Materials Simulation and upload their presentations

Teratec 2016 Forum : High Performance Integrated Computational Materials Engineering

Teratec 2015 Forum : Big data, multiscale and materials

Teratec 2014 Forum : Material simulation: new materials, usage, and durability

Teratec 2013 Forum : Materials Simulation

For any other information regarding the workshops, please contact :

Jean-Pascal JEGU
Tel : +33 (0)9 70 65 02 10
2, rue de la Piquetterie


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