IN THIS ISSUE - April 2017Updated NOMAD Website ..............................................NOMAD Hackathon .........................................................NOMAD Encyclopedia Coding Parties ..............................NOMAD Industry Meeting ................................................NOMAD Competition 2017 ..............................................Selected NOMAD Publications ....................................Update on the NOMAD Repository ...............................NOMAD Invited and Plenary Talks ..............................Awards and Distinctions ..............................................Humboldt Research Award Winner Joins NOMAD ......Maching Learning for Materials Science .....................Upcoming NOMAD Events ............................................
The Novel Materials Discovery (NOMAD) Laboratory Centre of Excellence (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 HackathonOn January 18-20th, the NOMAD Analytics Team organized the 1st NOMAD Hackathon at the Fritz Haber Institute in Berlin. The event was a big success, with 26 participants who showed great dedication and skills. We focused on developing a number of tools, such as ErrorBars, a flexible tool that estimates the expected numerical error in actual density-functional theory calculations using various codes. Several of the tools were shown to our Industry Representatives at the second NOMAD Industry Meeting (Feb 2017). You can check out the tools developed at the Hackathon at: https://analytics-toolkit.nomad-coe.eu/.
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Updated NOMAD WebsiteWe’ve recently updated our website to include use cases and tutorials.
NOMAD Industry MeetingThe NOMAD team hosted the second NOMAD Industry Meeting in Hamburg, Feb 6-7th. The meeting was attended by Industry Representatives from a wide range of industries, as well as members of our Industry Advisory Committee (BASF, BP, Dassault Systèmes BIOVIA, Fraunhofer, Haldor Topsøe, Nokia, ONYX, QuantumWise and SpringerMaterials). We presented our recent work and gave demonstrations of the NOMAD Encyclopedia and the Big-Data Analytics Toolkit. Industry representatives who took the floor to tell us how NOMAD can meet their needs included Dr. Jürgen Spitaler (Materials Center Leoben Forschung GmbH), Dr. Michael Klinge (SpringerMaterials), Dr. Praveen Pankajakshan (Shell), Dr. Sorin Filip (BP Formulate Products Technology, Research & Innovation) and Dr. Erich Wimmer (Materials Design). Following this meeting, we met with our Industry Advisory Committee to hear their thoughts on the progress and future directions of the NOMAD CoE.
NOMAD Encyclopedia Coding PartiesDevelopment of the NOMAD Encyclopedia is a complex task that requires an interdisciplinary team of people, with expertise in physics, chemistry, materials science, computer science, software engineering, user experience and web design. To effectively develop the Encyclopedia, face-to-face meetings and team-work are crucial. And the work should be enjoyable too! So, we had a Coding Party at the Humboldt University of Berlin (HUB). From Jan 9-13th, we programmed together and fine-tuned the Encyclopedia. The party was extremely fruitful, so we decided to have similar meetings more often. A second Coding Party was held March 6-9th, again at HUB. During this second event, the team also visited the Fritz Haber Institute, meeting NOMAD Archive and Analytics developers and planning future interactions between the Archive, Analytics and Encyclopedia teams.
NOMAD Competition 2017High-throughput computations are the state-of-the-art for characterization, design, and discovery of new materials, but they are computationally expensive. Big-Data driven analytics and modeling offer a new paradigm for materials discovery by exploiting hidden interpretable patterns and correlations in the data. To speed up acceptance and to make use of this new paradigm in materials science, NOMAD is organizing an open data-science competition. The competition will give participants from a broad range of backgrounds the opportunity to apply data-driven approaches to research into transparent conducting oxides, a technologically-relevant materials class for energy transformation and storage, displays, and catalysis
The competition will be open to anyone interested, and attractive prizes will be offered. A materials science background will not be necessary to participate. The NOMAD Competition is endorsed by several influential organizations.
More information will be available soon at: https://nomad-coe.eu.
Selected NOMAD PublicationsKristian Thygesen and Karsten Jacobsen (DTU) have written a Perspective Article in Science, ‘Making the most of materials computations’. The paper outlines challenges related to the construction, management and utilisation of computational materials databases. The paper also describes opportunities arising from the development of such databases where statistical learning methods could be used to identify new correlations or structure-property relations of materials. The number of Density Functional Theory (DFT) calculations uploaded to the NOMAD database is used to illustrate the rapid development and increasingly important role of computational databases in materials science.
Christian Carbogno, Rampi Ramprasad, and Matthias Scheffler have derived a novel, accurate, and unique first-principles description of heat transport in solid materials in a recently accepted Physical Review Letter publication (a topic suggested by our Industry Representatives). They also employed an efficient extrapolation procedure that enables the ab initio description of phonon mean free paths that can occur in all classes of realistic materials from the nano- to the micro-meter scale. The approach is demonstrated by computing heat transport of extreme cases in terms of high and low heat conducting materials, namely silicon and zirconia. (http://th.fhi-berlin.mpg.de/site/uploads/Publications/PRL_Carbogno_GK.pdf).
Maria Troppenz, Santiago Rigamonti and Claudia Draxl have studied the stability and electronic properties of clathrate compounds Ba8AlxSi46–x and Sr8AlxSi46–x over a wide range of Al content, employing a novel cluster-expansion technique. Their finding of semiconducting behavior for the charge-compensated composition is an exciting result in view of the possibility of exploiting these materials in thermoelectric applications. Links to the paper and the corresponding data in the NOMAD Repository are available at http://sol.physik.hu-berlin.de/index.php?page=publications.
A full list of NOMAD publications is available at: https://nomad-coe.eu/index.php?page=publications.
Update on the NOMAD RepositorySeveral code developers have put a “stamp” on their code home pages announcing that the NOMAD Repository (https://repository.nomad-coe.eu) supports their code and to indicate that NOMAD offers uploading, downloading, sharing, assigning DOIs, and more to its users, all free of charge. Data storage is guaranteed for at least 10 years, a requirement set by several funding agencies. The NOMAD Repository is also the only repository in computational materials science that is accepted by NATURE Scientific Data.
Awards and Distinctions• NOMAD Coordinator Matthias Scheffler has been awarded a prestigious European Research
Council (ERC) Advanced Grant for Big-Data Analytics for Thermal and Electrical Conductivity of Materials from First Principles.
• NOMAD Principal Investigator Arndt Bode (LRZ) received Intel’s HPC Lifetime Achievement Award on March 16th, 2017. The award was presented by Intel’s Dr. Martina Liebelt and Stephen Gillich during the Intel EMEA HPC/HPDA Roundtable event at TU Munich (Mar 16-17th).
• In March 2017, NOMAD Coordinator Matthias Scheffler was elected as a member of the German National Academy of Sciences, Leopoldina.
NOMAD Invited and Plenary TalksThe NOMAD team has been actively communicating project results at conferences:
• Rosendo Valero presented NOMAD at the Novel Routes to Inorganic Polymorphs (iPolymorphs) conference (June 2016), organised by Stefan Bromley of the NOMAD UB team.
• Matthias Scheffler gave an invited talk at the APS March Meeting (Mar 2017) in New Orleans on DFT, its impact on condensed matter and on “Materials Genome” research. His talk addressed different activities in the US and, in particular, the European NOMAD Center of Excellence.
• Claudia Draxl gave a plenary talk Data-driven materials research: Novel routes to new insight and predictions at the 8th international conference on Multiscale Materials Modeling (MMM), in Dijon, France, October 9-14, 2016 ; a keynote lecture The NOMAD Laboratory: Aspects of data curation at the CHiMaD 2016 Summit on Data & Analytics for Materials Research, Evanston, Illimois, USA, 31 Oct - 02 Nov 2016; and an invited talk From evaluation of methodology to insight from Big- Data at the 10th International Conference on Computational Physics, Macao, January 16-20, 2017.
• Francesc Illas gave a keynote lecture The “NOMAD (Novel Materials Discovery) Center of Excellence”: Challenges and Solutions to Build a Code-independent Data Base for Computational Materials Science and its implication in Computational Chemistry at the German Cheminformatics Conference, Fulda, Germany, 08 Nov 2016.
A full list of NOMAD presentations is available on our website: https://nomad-coe.eu/index.php?page=nomad-presentations.
Humboldt Research Award WinnerBörje Johansson Joins NOMAD team
Börje Johansson (Uppsala University and KTH Stockholm, Sweden), a longstanding member and chairman of the Nobel Committee for Physics, has received a Humboldt Research Award for his fundamental insights in f-electron systems and magnetism, and other pioneering work like core-level shifts and ab initio theory of steel and alloys. He will shortly join the NOMAD teams at HUB and FHI in Berlin.
The NOMAD teams at HUB and FHI are looking forward to exploring with him the capability of data-mining approaches for replacing problematic chemical elements, predicting the behavior of materials under extreme conditions, and more.
Upcoming NOMAD EventsPRACE-NOMAD
WorkshopWorkshop on Remote Visualization
24 April 2017, Munich, GermanyCo-organized with PRACE
Machine Learning for Materials ScienceA new Machine Learning for Materials Science graduate course (https://mycourses.aalto.fi/course/view.php?id=15659) is being taught for the first time at Aalto University. The course is a collaboration between Milica Todorovic (Computer Science) and Patrick Rinke (Physics), who are members of the Aalto NOMAD node. During the course, interdisciplinary teams will apply machine learning methods to solve a current materials science problem. NOMAD data are being used for one of their projects.
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
