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Home > TERATEC FORUM > Workshop 6
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
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)
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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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For any other information regarding the workshops, please contact :
Jean-Pascal JEGU
Tel : +33 (0)9 70 65 02 10
jean-pascal.jegu@teratec.fr
Campus TERATEC
2, rue de la Piquetterie
91680 BRUYERES-LE-CHATEL
France