3rd NOMAD (Novel Materials Discovery) Industry Workshop

February 5, 2018 to February 6, 2018
Location : Cumberland Londge, Windsor, Berkshire, SL4 2HP


  • Alessandro De Vita (King's College London and University of Trieste, United Kingdom)
  • Angel Rubio (Max Planck Institute for the Structure and Dynamics of Matter, Germany)
  • Matthias Scheffler (Fritz Haber Institute of the Max Planck Society (FHI), Berlin, Germany)





Materials research is highly relevant for industry: most new commercial products rely on new or improved materials. Computational materials science can help here by providing useful methods to identify/optimise materials critical for industrial R&D. Materials discovery, however, needs data stored in useful formats, and appropriate analytic tools to harness its information content. While much precious materials data exists, it is widely heterogeneous and as such difficult to access and use, being furthermore stored in very many repositories and backup hard-drives finely distributed across Europe.

The Novel Materials Discovery (NOMAD) Laboratory [1] is a Center of Excellence (CoE) launched in Nov 2015 to enable data access and create new searching and inference tools to enable universal access to this unexploitable (thus, somewhat "wasted") data. A EU-based team of computational materials science groups and HPC centers work in the CoE to produce a “materials encyclopedia” and develop big-data analytics and advanced graphics tools for materials science and engineering. These goals are complementary with those of two other EC-supported CoEs also active in the field of CECAM activities (E-cam [2] and Max [3]). At about 18 months since start, NOMAD has created a large (and quickly growing) homogenised materials database of > 20M individual calculations corresponding to several billion core-hours from HPC platforms all over the world. These high-quality, highly curated input and output files calculations are safely and fully traceably stored the NOMAD Repository [4] which, rather uniquely, accepts output from all the important software packages used by the academic community familiar with CECAM. The CoE also produced the parsers and other analytical tools needed to extract information from its data and is now in a key position to help data-based materials research, and promote advances in materials science and engineering.

Promoting the competitiveness of EU-based industries is another NOMAD’s goal. Industrial interest in computational materials science has grown recently, motivated by the innovation potential of new materials. However, the scientific complexity and vast scope of the topic makes it difficult to translate academic research results into practical innovation. This is thus more than ever a good time to bring materials modelling closer to industrial/societal exploitation. Namely, EU-based industries need to become more aware of the extent to which the wealth of newly available data could enhance their competitiveness. NOMAD’s experience shows that the potential of big-data activities to foster industrial business is best made apparent in practical terms, e.g. by running a series of industrial case studies ( Interactivity and close engagement down to the analytic tool design level is equally important. Thus, workshops involving industry representatives are crucially useful venues to gather feedback on their needs and plans concerning materials data, and to inform/train them on data-analytic tool-usage. The workshop proposed here, the third of a successful series, will try to accomplish these goals.

As in its previous editions which had virtually identical function, goals and format, the workshop will start with an introduction on the NOMAD project and a full update on its state of progress.

The introduction will outline the objectives and activities of the NOMAD initiative as a whole, to make industry guests aware that analytics tools geared for practical data usage, are being produced and are currently already testable. (This is notably at variance with the US-based Materials Genome Initiative, where -so far- analytics does not play a noticeable role). We will then address the central theme of industry networking, with an overview of recent results achieved in an array of “Industry Case Studies” (carried out in direct collaboration with industry) and “Industry relevant use cases” (inspired by previously gathered industrial feedback).

The workshop will then turn to the key issue of usability of the data and graphics tools produced by the CoE, now testable with tutorial examples online.
A “Nomad’s Accomplishments so far” section of the workshop will describe the status of the different parts of the NOMAD project, and the challenges that still lie ahead. This will namely cover (i) the NOMAD Encyclopedia which is the primary tool allowing access to the information stored within the database, already open and available to everyone as a fully open access tool. Two more short technical talks will follow that will (ii) describe the state of our “big-data analytics toolkit”, with practical examples of the functionalities that the CoE aims to provide to boost the exploitation of the materials database and (iii) describe the graphics tools planned in the CoE, based on remote visualization through a web-like interface. Virtual reality will also be discussed and exemplified as an aid tool for interacting with complex, high-dimensional data sets. A specific preliminary example of case study (iv) will be then showcased, involving a talk by a BP and a NOMAD young researcher (Ms Rachel Fort and Dr. Martina Stella, respectively) on the data aspects of tribochemical research on complex lubricants for automotive applications.

The above will be followed by a third main session during which four key industry representatives will lay out their specific needs and plans for computational materials science in general and their expectations for the NOMAD initiative in particular. This is expected to cover data-related R&D issue related to structural materials research, ranging from civil aviation to the transport, civil engineering, and energy sectors.

A fourth session on the second day will provide yet more practical examples of usage through the presentation of three more industry case studies ongoing in Spain, Denmark and Finland. It will then immediately move on to gathe feedback during two general panel discussions on
• Industry Feedback and Suggestions (general)
• Interaction With Industry (with recommendation gathered from the NOMAD Industry Advisory Committee)

We expect this discussion section to provide very useful feedback on how to shape all the forthcoming industry networking activities of this (and any similar) initiative, making it more relevant for industry users. The workshop will conclude with a public summary of the discussion and its outcomes.