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https://NOMAD-CoE.eu 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 homepage

NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

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Page 1: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

https://NOMAD-CoE.eu

The Novel Materials Discovery (NOMAD) Laboratory maintains the largest Repositoryfor 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

homepage

Page 2: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

The 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.eualso described at youtube.com

Data is the raw material for the 21st century.

NOMAD RepositoryOrganize And Share Materials Data

Page 3: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

The 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.eualso described at youtube.com

There are 30-40 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.

Data is the raw material for the 21st century.

NOMAD RepositoryOrganize And Share Materials Data

Page 4: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

https://repository.nomad-coe.eualso described at youtube.com

The NOMAD LaboratoryA European Centre of Excellence

The NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,150,745 entries.

NOMAD Code-Independent ArchiveData Representation So That All Data Can Be Used for Analytics

Data is the raw material for the 21st century.

Page 5: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

https://repository.nomad-coe.eualso described at youtube.com

The NOMAD LaboratoryA European Centre of Excellence

The NOMAD Repository accepts (and requests) in- and output files of all important codes. Currently, the NOMAD Repository contains 3,150,745 entries.

Data is the raw material for the 21st century.

NOMAD Code-Independent ArchiveData Representation So That All Data Can Be Used for Analytics

Page 6: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

NOMAD EncyclopediaNOMAD Encyclopedia

A web-based public infrastructure

The Encyclopedia allows users to see, compare,explore, and understand the data.

Page 7: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

NOMAD EncyclopediaNOMAD Encyclopedia

A web-based public infrastructure

The NOMAD Encyclopedia provides a materials-oriented view on the Archive data. Whateverproperty of a given material has been computed, iseasily accessible through a user-friendly graphicaluser interface. This spans from structural features,to mechanical behavior, thermal properties,electronic structure, transport characteristics, andthe response to light and other excitations.

The Encyclopedia allows users to see, compare,explore, and understand the data.

Online May 1, 2017

Page 8: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

Enable scientists and engineers to identify materials for poten-tial use in novel products or for more detailed study.

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/

NOMAD Big-Data Analytics ToolkitIdentify Correlations and Structure in The Archive Data

Rock Salt Zincblende

Properties of free, neutral atoms

Page 9: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

NOMAD Advanced GraphicsSeeing Helps Understanding

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.

EXAMPLE:Visualizing CO2 adsorption at a CaO(001) surface

https://www.youtube.com/

watch?v=bNKjnonLP0s

Page 10: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

https://NOMAD-CoE.eu

General Matthias Scheffler, [email protected] O’Brien, [email protected]

Repository Matthias Scheffler, [email protected] Draxl, [email protected]

Archive Fawzi Mohamed, [email protected]

Materials Encyclopedia Claudia Draxl, [email protected]

Big-Data Analytics Toolkit Luca Ghiringhelli, [email protected]

Advanced Graphics Rubén García Hernández, [email protected]

Industry Networking and Use Cases Alessandro De Vita, [email protected] Rubio, [email protected]

Contacts

Page 11: NOMAD · NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580. Title PowerPoint Presentation

https://NOMAD-CoE.eu

General Matthias Scheffler, [email protected] O’Brien, [email protected]

Repository Matthias Scheffler, [email protected] Draxl, [email protected]

Archive Fawzi Mohamed, [email protected]

Materials Encyclopedia Claudia Draxl, [email protected]

Big-Data Analytics Toolkit Luca Ghiringhelli, [email protected]

Advanced Graphics Rubén García Hernández, [email protected]

Industry Networking and Use Cases Alessandro De Vita, [email protected] Rubio, [email protected]

Contacts

NOMAD has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580.