Community Research and Development Information Service - CORDIS

H2020

NoMaD Report Summary

Project ID: 676580
Funded under: H2020-EU.1.4.1.3.

Periodic Reporting for period 1 - NoMaD (The Novel Materials Discovery Laboratory)

Reporting period: 2015-11-01 to 2017-04-30

Summary of the context and overall objectives of the project

Materials are incredibly important for society as new commercial products. Services, necessary for improving lives and overcoming global challenges, require new, novel or improved materials. For example, to make better use of energy generated from renewable sources, such as wind or solar power, we need more efficient batteries and novel catalysts to turn electricity into fuels. However, the identification of the right material to use is difficult, due to the huge number of options.

Data is the raw material of the 21st century. Computational materials-science data has the potential to more easily identify the best material for specific applications. The properties of many different materials can be predicted so that product developers can choose the one with the properties they want, without the need for a lot of expensive, time-consuming trial and error.

Scientists from around the world have already generated a lot of computational data about materials, calculated using sophisticated computer codes. These data are extremely valuable as the calculations to generate them are complicated and expensive, often requiring access to high-performance-computing (HPC) centres. Unfortunately, efficient use of these data is currently difficult as they are stored in separate databases around the world. These data have also been generated using many different codes, making them very heterogeneous, so that it is not easy to directly compare data from different databases. This is where the NOMAD (Novel Materials Discovery) Laboratory, a European Centre of Excellence (CoE), comes in.

NOMAD creates, collects, stores, and cleanses a large volume of computational materials-science data, derived from the most important materials-science codes available today. In addition, the NOMAD Laboratory CoE develops tools for mining this data in order to find structure, correlations, and novel information that could not be discovered from studying smaller data sets. Together, this large volume of data and innovative tools will enable researchers in basic science and engineering to advance materials-science.

Work performed from the beginning of the project to the end of the period covered by the report and main results achieved so far

NOMAD has tackled the main obstacles to using computational data to advance materials-science and engineering. Firstly, NOMAD addressed the challenge of bringing together existing data, previously scattered around the world. The NOMAD Laboratory CoE built on previous work by the team to establish a single database, called the NOMAD Repository. The Repository is a database where computational materials-scientists from around the world can store and share their data for free. There are currently over 3.4 million entries, making it the largest database of its kind.

Next, the team addressed the heterogeneous nature of the data in the Repository. Expert coders developed software programmes, called parsers, to convert data from many different formats into a single standard format. This conversion makes data collected from many different sources easier to combine and compare. Once the parsers had been developed and tested, data in the Repository was converted into the new format and stored in a new database, called the NOMAD Archive. The Archive is continually updated as new data are added by scientists to the Repository.

The amount of data in the Repository and Archive is massive. In order for it to be truly useful for research and development, scientists need efficient searching and analysis tools.

The team has developed the NOMAD Encyclopedia, which provides a user-friendly, public access point to the extensive data contained in the Archive. The Encyclopedia can be accessed via the web and lets users search, see, compare, explore, and comprehend computations for a large variety of materials. Advanced users can create their own automated tools using NOMAD software as a starting point.

Seeing helps understanding so Advanced Graphics have been developed. Complex calculations needed to visualize multi-dimensional data are carried out at HPC facilities and then easily accessed via the web without the need for special local software. NOMAD has also developed virtual reality (VR) applications that will help scientists to interactively explore materials data and share exciting NOMAD results with the general public.

NOMAD also provides advanced tools for performing Big-Data analytics through the NOMAD Analytics Toolkit. Big-Data analytics allow massive collections of data to be analyzed to discover patterns and other useful information. The Toolkit can be accessed via the web and will help scientists and engineers to select which materials are most useful for specific applications or identify promising new materials worth further exploration.

All of these tools and services have been made available using HPC infrastructure and services developed for the project. Target users of the NOMAD materials-science Laboratory are scientists in both academic institutions and industry. Both of them can take advantage of European HPC capabilities by gaining access to useful representations of data already computed by HPC centres and by using the HPC resources that support delivery of NOMAD tools and services. Throughout the development process, the NOMAD team has been talking to scientists and decision makers in industry to make sure that the tools and services NOMAD is developing will meet their needs and requirements.

Progress beyond the state of the art and expected potential impact (including the socio-economic impact and the wider societal implications of the project so far)

NOMAD has already significantly advanced the state of the art in computational materials-science:
• The Archive is the only materials-science database in the world that contains data from the most important codes in a single format.
• For the first time, scientists can search, see, compare, explore, and comprehend computational materials-science data generated by many different groups, all in one place, through the Encyclopedia.
• Big-Data analytics, not previously possible with data in many formats scattered in databases around the world, have been developed and proven on test datasets.
• Advanced Graphics and VR simulations have been developed to help scientists to better understand and use materials-science data.

The most exciting part of NOMAD is yet to come, as scientists begin to use NOMAD tools and services for novel materials discovery. By making these tools freely and openly available, so that others can build on our work, we are improving access to and use of computational materials-science data. This improved access and simplified use will deliver important benefits in terms of basic science and drive innovation in a broad range of industries from sustainable energy to transport to healthcare and more. Advances in these areas will lead to important social and environmental impacts. For example, NOMAD is currently collaborating with industry to investigate materials for green chemical production that would help Europe to decrease carbon dioxide emissions and increase renewable energy usage.

NOMAD is ensuring that Europe is leading the way in novel materials discovery, in collaboration with international networks of experts. NOMAD is also training the next generation of scientists and engineers who will advance computational materials-science, to make sure European science and industry remain competitive in global markets.

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