The Novel Materials Discovery (NOMAD) Laboratory CoE maintains the largest Repository of input and output files of all important computational materials science codes. From its open access data, it offers several Big-Data Services to advance materials science and engineering.
NOMAD in the MRS BulletinClaudia Draxl and Matthias Scheffler were invited to write an article about the NOMAD Laboratory CoE and their view about data-driven materials science for the MRS Bulletin, a journal of the US Materials Research Society. The Topical Issue on Data-Centric Science and Materials Innovation, whose guest Editors are Isao Tanaka (Kyoto University), Krishna Rajan (University of Buffalo), and Chris Wolverton (Northwestern University), will appear later this year (preprint at http://arxiv.org/abs/1805.05039). Their contribution “NOMAD: The FAIR Concept for Big-Data-Driven Materials Science” elaborates on the FAIR principles (Findable, Accessible, Interoperable, Re-usable) that have been developed independently and parallel to NOMAD. They also explain the four paradigms of ma-terials science and engineering (Figure 1). The vision of NOMAD was, and is, to estab-lish the fourth paradigm in computational materials science. In this paradigm, it is rec-ognized that Big-Data contain correlations, reflected in terms of structure and patterns in the data that are not visible in small data sets, and that many properties of materials cannot be described by a closed mathemat-ical form as they are determined by several intricate, multi-level theoretical concepts.
IN THIS ISSUE - May 2018NOMAD in the MRS Bulletin ....................................... 1
NOMAD Kaggle Competition Results Innovative materials design is needed to tackle some of the most important health, environmental, energy, societal, and economic challenges. Transparent conductors are an important class of compounds that are both electrically conductive and have low absorption in the visible range, which are typically competing properties. A combination of both of these characteristics is key for the operation of a variety of technological devices, such as photovoltaic cells, touch screens, and lasers. However, only a small number of compounds are currently known to display both transparency and conductivity to a high enough degree to be used as transparent conducting materials.
To address the need for find-ing new materials with an ide-al target functionality, NOMAD organized a crowd-sourced data analytics competition with Kaggle, one of the most well known online platforms for hosting big-data competitions. A total of 5,000 euro in prizes were awarded to the top-three participants with the best per-forming models. Congratula-tions to winners Tony Y. (Japan, Figure 3), Dr. Yury Lysogorskiy (Germany) and Lars Blumenthal (United Kingdom)! You can read more about their solutions at: https://www.nomad-coe.eu/no-mad-kaggle-2018
Figure 3. First place solution (Tony Y.) - Depiction of a crystal graph representation of In3Ga1O6 showing the connections between each atom (node) that are defined by the electronic bonds
The paper elaborates on all five elements of the NOMAD CoE (Repository, Archive, Encyclopedia, Big-Data Analytics and Visualization), and shows the recent upload statistics, which reflects how NOMAD has been accepted and is being used by the community. NOMAD supports all important codes in computational materials science (Figure 2). To date, 40 codes from electronic-structure the-ory and force fields are supported by NOMAD. As noted above, the NOMAD concepts are 100% FAIR. The total number of open-access total-en-ergy calculations at the NOMAD Repository and Archive is more than 50 million, corresponding to billions of CPU-core hours.
Figure 2. Number of uploaded open-access total-energy calculations in the NOMAD Repository and Archive as of March 15, 2018. Codes with more than 80 uploads are shown.
NOMAD Invited Talks and Keynote LecturesThe 2018 Joint Conference of the Condensed Matter Divisions of the European Physical Society (EPS) and the German Physical Society (DPG) was held at the Technical University in Berlin from March 11-16, 2018. It was the largest physics meeting to be organized in Europe to date, with 6,420 participants attending. NOMAD researchers organized several symposia and presented more than 50 original contributions. This included several plenary and invited talks:
• Claudia Draxl gave a plenary talk with the topic, ‘A significant raw material of the 21st century’ (Figure 4).
• Angel Rubio gave a plenary talk on ‘How photons change the properties of matter: QED-TDDFT an ab initio framework for modeling Light-Matter interaction’.
• Stefano Curtarolo gave an invited talk on ‘Novel high-entropy carbides discovered by synthesizability descriptors’ at the ‘Topical Session on Big Data in Materials Science - Managing and exploiting the raw material of the 21st century’.
• Luca Ghiringhelli gave an invited talk on ‘Novel materials discovery: big-data-analytics meth-ods and infrastructure for building maps of materials” at the Symposium on “Information Driv-en Materials Research’.
• Alessandro De Vita gave an invited talk on ‘Accurate and fast machine learning n-body force fields’.
Members of the NOMAD team have also been recently invited to present NOMAD at a number of other meetings, including:
• Atte Sillanpää, CSC, gave an Invited Talk ‘NOMAD - Online tools for materials science’ at the PRACE Spring School in Computational Chemistry 2018, CSC, Espoo, Finland, March 2018. The Spring School provided a comprehensive, tutorial-style, hands-on, introductory and intermediate-level treatment to the essential ingredients for molecular modeling and computational chemistry using modern supercomputers.
• Kristian Sommer Thygesen, DTU, gave a Keynote Lecture ‘New opportunities for quantum materials design with 2D materials’ at the NCTS Annual Meeting in Condensed Matter Physics, Taiwan, January 2018.
• Rubén García-Hernandez, LRZ gave an Invited Talk ‘Novel Materials Discovery: NOMAD Virtual Reality Tools’ at the ‘Computational Toolbox’ Winterschool 2018, Engelbert, Switzerland, February 2018.
A full list of presentations is available at: https://nomad-coe.eu/outreach-presentations
ERC Consolidator GrantNOMAD Principal Investigator Kristian Sommer Thygesen (Technical University Denmark) has been awarded a Consolidator Grant from the European Research Council (ERC) for project LIMA - Controlling light-matter interactions by quantum designed two-dimensional (2D) materials. The project will develop quantum mechanical computer simulation methods for quantification and pre-diction of the electronic and optical properties of complex 2D materials.
The discovery of the new, atom-thin 2D materials and the possibility of stacking them in ultra-thin layers in artificial design materials has opened up new possibilities of controlling light at atomic scale. Control of the interaction between light and matter via carefully optimized ma-terials is the key to progress in a number of technologically important areas such as lasers, solar cells, and quantum light sources. The devel-oped quantum mechanical simulation methods will be used in combi-nation with supercomputers, material databases, and machine learning to discover new types of 2D materials with superior optical properties for applications in, for example, solar energy and quantum communica-tion technology.
Figure 7. Kristian Sommer Thygesen, ERC Consolidator
recipient
NOMAD Industry Meeting From February 5 - 6, 2018, NOMAD hosted its third Industry Meeting at Cumberland Lodge, London. As 2018 is the final year of NOMAD, the focus was on showcasing the data, tools and services from NOMAD and discussing their future sustainability and requirements for industrial use. Industry representatives included members of our Industry Advisory Committee (BASF, BP International Ltd, Dassault Systemes BIOVIA, Fraunhofer, Haldor Topsøe, and QuantumWise A/S) and representatives from other industries with materials science needs and know-how (Arcelormittal, Baker Hughes, Corning Inc., Deregallera Ltd, Elsevier, Granta Design Ltd, Greenetica GmbH, GTT Technologies, Johnson Matthey plc, Materials Center Leoben, Materials Design, Mitsuichemicals Inc., Nanolayers, Rolls Royce, Schott AG, Shell, Tecnalia).
The meeting included talks from the NOMAD team about recent developments and industry case studies. A number of industry representatives (Dr. B. Saunders (Rolls Royce), Dr. A. Perlade (Arcelormittal), Dr. D. Gao (Nanolayers) and Dr. J. Goddin (GRANTA Design)) presented the needs and requirements of their companies, how they currently use materials-science data and how they might interact with NOMAD in future.
Latest news from the HPC Infrastructure and Services TeamThe NOMAD platform has been designed to be distributed across multiple HPC centers in Europe and beyond. Pilot versions of several of the services are already running independently outside the main platform at the Max Planck Data and Computing Facility. The first NOMAD service, namely the Encyclope-dia API production service, is running at two sites: the Max Planck Data and Computing Facility (Germa-ny) and CSC - IT Center for Science (Finland). The latest version of the Encyclopedia API directs requests to the two sites via a load balancer, resulting in improved availability and performance and is the next step towards the distributed NOMAD production platform. In parallel, the functionality, capacity and performance of the NOMAD production platform has been enhanced.
Figure 10. Encyclopedia production service, Max Planck Data & Computing Facility (Germany) and CSC (Finland)
Update from the Advanced Graphics TeamRubén García-Hernández, LRZ, represented the NOMAD Advanced Graphics team at the winterschool 2018, organized by Basel University. The school is part of the PhD-programme ‘Computational Toolbox’ and took place in Engelberg, Switzerland, February 14 - 17, 2018. During the school virtual-reality (VR) tools and technologies developed by NOMAD were highlighted in a series of lectures and hands-on sessions in the session ‘Virtual Reality in the Natural Sciences’.
The team also hosted the second NOMAD Data Workshop at the Leibniz Supercomputing Centre, in Garching near Munich on April 17 - 19, 2018. The workshop was a great success, bringing together NOMAD scientists, tool developers and external collaborators with a focus on interactive data visualization in virtual environments.
Figure 8. Computational Toolbox winterschool 2018
Figure 9. 2nd NOMAD Data Workshop: VR in the CAVE environment (left, middle) and on mobile phone (right)
Upcoming NOMAD Events Interfacing Machine Learning and Experimental Methods for Surface Structures
(IMPRESS) July 11 - 13, 2018, Graz University of Technology, Austria
Machine learning methods have drastically changed the way the structure determination of organic molecules on surfaces is performed, since it facilitates the rational design of (new) experiments and the analysis of large amounts of data. The workshop will bring experimentalists and theorists
together to learn and share expertise.
To learn more: http://www.if.tugraz.at/impress/
NOMAD Summer 2018 - A hands-on workshop on tools for novel materials discoverySeptember 24 - 27, 2018, CECAM Headquarters, Lausanne, Switzerland
NOMAD Summer will focus on making use of materials Big Data for novel materials discovery. In particular, this school will introduce both novice and advanced researchers in academia and
industry to methods and practical tools developed by NOMAD.
To learn more: http://meetings.nomad-coe.eu/nomad-summer-2018/
This project has received funding from the European Union’s Horizon 2020 research and innovation programme under grant agreement No. 676580.The materials presented and views expressed here are the responsibility of the author(s) only. The EU Commission takes no responsibility for any use
NOMAD Infrastructure Hackathon and Coding PartyThe NOMAD Infrastructure Hackathon took place April 16 -18, 2018 at the Richard-Willstätter-Haus in Berlin. This event involved 14 internal developers of the NOMAD Archive and focused on improving the Archive infrastructure. The Hackathon was very productive, yielding user-visible improvements, such as providing users with the geometry information stored in the NOMAD Meta Info in more commonly used formats, allowing users to visualize and compare all data extracted by Archive parsers, and improving wiki/documentation. Behind the scenes improvements were also achieved, including improving the cube file parsing, developing ways to compare two parser versions and improve parser testing, restructuring of common python modules and discussion of changes to the NOMAD Meta Info.
The Hackathon was followed by the first Encyclopedia Coding Party of 2018 (April 18 - 20). The main focus of the party was on continuing the planning and implementation of Molecular Dynamics as a new methodology, and surfaces, including adsorbate systems, as new system types. The team also completed some refactorings in the codebase to ease these new and future implementations.
