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The Novel Materials Discovery Laboratory

New materials are behind the development of essentially every commercial product, but a very large number of these still remain completely unknown. An EU initiative has developed a set of online tools to store and benefit from such Big Data.

Basically, every new commercial product, be it related to health, communication technology or clean energy, largely depends on improved, new or even novel materials. Their discovery is one of the most exciting and economical important applications of high-performance computing to date.

Big Data has game-changing potential for numerous applications, and promises breakthroughs in improving the analysis and description of scientific phenomena and materials properties. To fully exploit the vital information and potential of the massive amounts of available data, proper infrastructures are needed to efficiently collect, curate and share.

The EU-funded NoMaD project introduced tools enabling researchers in basic science and engineering to advance materials science identify new physical phenomena help industry to improve existing products and develop novel products and technologies. “By doing so NoMaD has changed the scientific mindset towards comprehensive findable accessible interoperable and reusable (FAIR) data sharing” says project coordinator Prof. Matthias Scheffler. “This will open up new avenues for mining and refining Big Data of materials science.”

Novel tools to facilitate the discovery, creation and use of new materials

The Repository set up and maintained by NoMaD is now the largest for computational materials science in the world comprising data from international researchers and other databases as well. It contains the input and output files from several million high-quality calculations. The volume of files made available is steadily increasing. Unlike other repositories it’s not restricted to selected computer codes but serves the entire community by supporting all important codes currently used in computational materials science. By hosting raw data and keeping scientific data for free for at least 10 years the repository helps researchers to host and organise their data and to make it available to others in a highly efficient way.

Project partners created the Archive to host the Repository’s open-access data converted into a common code-independent format. They developed numerous parsers that read out and translate all the information contained in the input and output files. This ensures that data from different sources can be compared and collectively operated on by various NoMaD tools.

The project team developed several tools to exploit the extensive Archive data. The Encyclopedia allows users to see compare explore and understand computed materials data. It helps to search for the properties of a large variety of materials. The Analytics Toolkit provides a collection of examples and tools to demonstrate how materials data can be turned into knowledge. Lastly team members designed tools that allow for remote visualisation of the multidimensional NoMaD data through a dedicated infrastructure. A centralised service is provided that enables users to interactively perform comprehensive data visualisation tasks on their computers without the need for specialised hardware or software installations.

“NoMaD has been instrumental in building a sustainable and reliable infrastructure to efficiently collect and share data,” concludes Prof. Scheffler. Optimising the search for improved or new materials will noticeably impact materials design in key areas such as health, environment, heavy industry, clean energy, mobility and ICT.

Reference source: The Novel Materials Discovery Laboratory

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