1 https://NOMAD-CoE.eu homepage The Novel Materials Discovery (NOMAD) Laboratory maintains the largest Repository for Input and Output files of all important Computational Materials Science Codes. From its open-access data it builds several Big-Data Services helping to advance materials science and engineering. NOMAD structure and use cases

2 NOMAD Repository Organize And Share Materials DataThe NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,350,745 entries. https://repository.nomad-coe.eu also described at youtube.com Data is the raw material for the 21st century.

3 NOMAD Repository Organize And Share Materials DataThe NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,350,745 entries. There are important codes used in computational materials science. Nomenclature, data representation, and file formats of the input and output files of these codes are different. The heterogeneity could hardly be worse. https://repository.nomad-coe.eu also described at youtube.com Data is the raw material for the 21st century.

4 NOMAD Code-Independent ArchiveThe NOMAD Laboratory A European Centre of Excellence NOMAD Code-Independent Archive Data Representation So That All Data Can Be Used for Analytics The NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,150,745 entries. Conversion Layer https://repository.nomad-coe.eu also described at youtube.com Data is the raw material for the 21st century.

5 NOMAD Code-Independent ArchiveThe NOMAD Laboratory A European Centre of Excellence NOMAD Code-Independent Archive Data Representation So That All Data Can Be Used for Analytics The NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,150,745 entries. Conversion Layer https://repository.nomad-coe.eu also described at youtube.com Data is the raw material for the 21st century.

6 A web-based public infrastructureNOMAD Encyclopedia A web-based public infrastructure NOMAD Encyclopedia The Encyclopedia allows users to see, compare, explore, and understand the data.

7 A web-based public infrastructureNOMAD Encyclopedia A web-based public infrastructure NOMAD Encyclopedia The NOMAD Encyclopedia provides a materials- oriented view on the Archive data. Whatever property of a given material has been computed, is easily accessible through a user-friendly graphical user interface. This spans from structural features, to mechanical behavior, thermal properties, electronic structure, transport characteristics, and the response to light and other excitations. Online May 1, 2017 The Encyclopedia allows users to see, compare, explore, and understand the data.

8 NOMAD Big-Data Analytics ToolkitIdentify Correlations and Structure in The Archive Data EXAMPLE: Structure map of AB binary semiconductors, obtained with a compressed-sensing algorithm. Result can be (re)obtained at: https://analytics-toolkit. nomad-coe.eu/ Rock Salt Zincblende Enable scientists and engineers to identify materials for poten- tial use in novel products or for more detailed study. Properties of free, neutral atoms

9 NOMAD Advanced GraphicsSeeing Helps Understanding EXAMPLE: Visualizing CO2 adsorption at a CaO(001) surface Enable comprehensive analysis and interact- tive visualization of molecular simulations. Infrastructure for remote visualization of NOMAD data Virtual reality environment for immersive data exploration, training and dissemination. https://www.youtube.com/ watch?v=bNKjnonLP0s

10 Materials Encyclopedia Big-Data Analytics Toolkit Advanced Graphics https://NOMAD-CoE.eu Contacts General Matthias Scheffler, Kylie O’Brien, Repository Matthias Scheffler, Claudia Draxl, Archive Fawzi Mohamed, Materials Encyclopedia Claudia Draxl, Big-Data Analytics Toolkit Luca Ghiringhelli, Advanced Graphics Rubén García Hernández, Industry Networking and Use Cases Alessandro De Vita, Angel Rubio,

11 Materials Encyclopedia Big-Data Analytics Toolkit Advanced Graphics https://NOMAD-CoE.eu Contacts General Matthias Scheffler, Kylie O’Brien, Repository Matthias Scheffler, Claudia Draxl, Archive Fawzi Mohamed, Materials Encyclopedia Claudia Draxl, Big-Data Analytics Toolkit Luca Ghiringhelli, Advanced Graphics Rubén García Hernández, Industry Networking and Use Cases Alessandro De Vita, Angel Rubio, NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No