Dr. Filippo Zuliani of TataSteel spoke to the NOMAD team in King's College London to share what matters to the company in terms of computational materials science.
LRZ leads the virtual reality (VR) work in NOMAD and contribute to the remote visualization activities in collaboration with MPCDF. NOMAD highlights from 2017 are shared in the LRZ Annual Report.
The NOMAD team in AALTO has joined up with the university's School of Business for a unique collaboration exploring the emerging field of Big-Data-driven materials science.
NOMAD Coordinator Matthias Scheffler joined international experts in computational physics at CCP2018, the XXX IUPAP Conference on Computational Physics, to give a plenary talk on 'Data-Driven Materials-Science – Rethinking the Pursuit of Understanding'.
NOMAD Coordinator Matthias Scheffler was one of four experts invited to discuss the critical challenges arising in the next 5-10 years for HPC application areas at the Panel Discussion Big Data vs. Fast Computation – Is HPC Facing a Game Change? at the Platform for Advanced Scientific Computing (PASC) 2018 conference.
NOMAD VR tools can be used to experience more than just materials science data!
We've been busy gathering more feedback from our industry contacts - three new interviews are now available!
The NOMAD teams in KCL and University of Warwick have published new open access resources for the Imeall package, used to compute and index the atomistic properties of grain boundaries. The resources described are available online and can be extended by any user (Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries, H. Lambert, A. Fekete, J.R. Kermode, and A. De Vita, Computer Physics Communications (2018), In Press).
KCL organised an outreach event in which a group of EU-based high school students (~11 final-year A-level students from Warsaw, Poland, accompanied by five tutors) visited the NOMAD team based at the KCL Physics Department.
The students attended a tutorial session covering the fundamental concepts of Artificial Intelligence and Machine Learning in Physics and Materials Science with a particular focus on the challenges and benefits of data-driven science and big-data approaches.
Funding is available from HPC-Europa3 to visit one of the NOMAD teams developing Big-Data Analytics tools. During the visit, close collaboration with NOMAD developers will help you to use the newly developed NOMAD infrastructure, particularly well suited for machine learning, in your own work.
The HPC-Europa3 programme also grants HPC resources for computing additional data for materials not already in the NOMAD Repository.
The next deadline for HPC-Europa3 applications is September 13, 2018.
The NOMAD team from the Humboldt University of Berlin treated visitors to the Long Night of Sciences to a virtual reality (VR) tour of the nanoworld of solar cells.
NOMAD Coordinator Matthias Scheffler gave the ONLY Plenary Keynote Speech, 'Making the Data Revolution Happen - Turning Billions of Data from Computational Materials Science into Knowledge by Artificial Intelligence' at the Global IoT Summit 2018 Opening Plenary Session on Tuesday, June 5. In the audience, there were top officials, including the Minister of Energy, Tourism and Digital Agenda of Spain, the Deputy Minister for Technology, Innovation and Competitiveness of the Government of the Basque Country and a Delegate Councilor for Urban Planning of the City Council of Bilbao. Additionally, about 800 participants of the IoT Summit were present.
There was huge interest from scientists and engineers from academia and various industrial companies all over the world in the upcoming NOMAD Summer 2018 event, which will be held September 24 - 27, 2018 at the CECAM Headquarters in Lausanne, Switzerland.
The NOMAD Repository and Archive already hold more than 50 million open-access calculations!
While many fields struggle with Open Science, as noted in the 2017 Nature Editorial Empty rhetoric over data sharing slows science, the computational materials science community has already embraced the concept. When NOMAD launched in 2015, we expected to include maybe 100,000 calculations by the end of 2018.
NOMAD is driving a new way of understanding data in materials science, as NOMAD Coordinator Matthias Scheffler told key representatives at BASF, the largest chemical company in the world with a global presence in more than 80 countries worldwide.
NOMAD researchers organized several symposia and presented more than 50 original contributions at the 2018 Joint Conference of the Condensed Matter Divisions of the European Physical Society (EPS) and the German Physical Society (DPG), the largest physics meeting to be organized in Europe to date. 6,420 participants attended the Technical University in Berlin from March 11-16, 2018.
Claudia 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).
Our fourth newsletter is now out!
The first Encyclopedia Coding Party in 2018 took place in Berlin from 18 - 20 April as a direct continuation of the Infrastructure Hackathon (April 16 - 18).
Check out the latest NOMAD publication from the HUB team! A. Gulans, A. Kozhevnikov, and C. Draxl published 'Microhartree precision in density functional theory calculations' in Phys. Rev. B 97, 161105(R) (2018).
The Advanced Graphics team hosted the 2nd NOMAD Data Workshop at the Leibniz Supercomputing Centre, in Garching near Munich on 17 - 19 April, 2018.
Pasquale Pavone, HU Berlin, gave an invited talk 'Accessing Big Data: The NOMAD Encyclopedia' at the Emerging Technologies in Scientific Data Visualisation workshop in Pisa, Italy, April 4–6, 2018.
The NOMAD team were well represented at the BigMax Workshop 2018 in Kloster Irsee, Germany, 10 - 13 April 2018. BigMax is a collaboration where twelve facilities of the Max Planck Society combine their know-how in data-driven materials science.
The Institute for Pure & Applied Mathematics (IPAM) is organising a Long Program 'Science at Extreme Scales: Where Big Data Meets Large-Scale Computing' to bring together leading innovators and pioneers from applied mathematics (scientific computing, optimization, data analytics, statistics etc.), computer science (HPC, data engineering, data analytics, visualization, imaging etc.) and various applications areas to catalyze the new, emerging field of HPC and Big Data.
The results of the NOMAD crowd-sourced data analytics competition with Kaggle are out!
Dr. Atte Sillanpää, CSC presented NOMAD - Online tools for materials science at the PRACE Spring School in Computational Chemistry 2018, on 15 March 2018.
The second IMPRESS workshop on "Interfacing Machine Learning and Experimental Methods for Surface Structures" will be held at Graz University of Technology (Graz, Austria) on 11-13 July 2018.
The abstract deadline is 15 May 2018 for oral presentations and posters.
Videos of lectures given at the NOMAD Summer 2017 are now available!
Rubén García-Hernández of LRZ presented NOMAD VR tools at the 'Computational Toolbox' Winterschool 2018 in Engelberg Switzerland, February 14-17, 2018.
Sponsored by CECAM and NOMAD, this machine learning workshop will bring together key scientific players to deepen understanding of materials science, computational physics, chemistry and machine learning.
NOMAD welcomes research visit collaboration proposals for Big-Data Analytics development. The next deadline for HPC-Europa3 applications is February 28, 2018.
Close collaboration with the developers will help you to take advantage of the newly developed infrastructure particularly suited for machine learning in your own research.
The HPC-Europa3 programme also grants HPC resources for computing additional data for materials not already in the NOMAD Repository.
Join the NOMAD Laboratory, Mendeley and the Materials Project for a free Materials Today webinar on harnessing the potential of Open Data in materials science on 22 March 2018, 5.00pm CET (4.00pm GMT, 12.00pm EDT).
Our third and final Industry Meeting was held 05 - 06 February 2018 in Cumberland Lodge, London. As 2018 is the final year of the NOMAD Laboratory Centre of Excellence (CoE), the focus was on showcasing the data, tools and services from NOMAD and discussing their future sustainability and requirements for industrial use.
Students from the London area joined the NOMAD team for a hands-on workshop in Cumberland Lodge, 06 - 07 February 2018.
We'll host our third and final Industry Meeting in London, February 5 - 6, 2018.
NOMAD has launched a crowd-sourced data-analytics competition with Kaggle, the most famous data science platform for predictive modelling and analytics competitions.
Aalto University and the University of Helsinki have joined forces in artificial intelligence research by establishing the Finnish Center for Artificial Intelligence (FCAI).
The 2018 installment of the Summer School Hands-On DFT and Beyond: Frontiers of Advanced Electronic Structure and Molecular Dynamics Methods will be held at Peking University, China, from July 30 to August 10.
HoW exciting! 2018, a workshop on excitations in solids, will take place from July 31 – August 9, 2018 at the Humboldt-Universität zu Berlin, Campus Adlershof, and is now open for registration.
Our third newsletter is now out!
NOMAD virtual reality demos will be showcased at the fifth annual LRZ Open Lab Day on 14 December 2017 in Munich, Germany.
The event focuses on virtual reality and is open to the public.
NOMAD is featured in the Autumn 2017 edition of InSIDE, which focuses on Innovative Supercomputing in Deutschland.
HPC-Europa3 (HPCE3) is an EC-funded programme which allows researchers to carry out short "transnational access" visits to other countries to collaborate with a research department working in a similar field and provides access to some of the most powerful computers in Europe. NOMAD and HPCE3 have recently signed a Memorandum of Understanding.
Check out our latest video, which explains how NOMAD supports novel materials discovery!
This year’s Night of Knowledge in Hamburg took place on Saturday, 4 November 2017. A total of 32,000 people attended the event across Hamburg. On the DESY campus, this already very successful event was combined with the Open Day of DESY and associated research institutes.
NOMAD researchers have published a Perspective article entitled Towards efficient data exchange and sharing for big-data
driven materials science: metadata and data formats (npj Computational Materials 3, 46 (2017)).
On 31 Oct 2017, NOMAD Senior Ambassador and BSC researcher Georg Huhs gave several talks in HTBLA Kaindorf, a technical high school with a focus on engineering, automation technology, informatics and mechatronics.
The industry team's latest interview with Dr. Yolanda de Miguel of TECNALIA is available now.
The NOMAD team hosted 40 representatives from academia and industry at NOMAD Summer, a Hands-on Course on Tools for Novel Materials Discovery from 25 - 29 September 2017.
Georg Huhs of BSC presented NOMAD - revealing the value of material science Big-Data at the 5th workshop on New Trends of Computational Chemistry for Industry Applications, hosted by the Catalonian Reference Network on Theoretical and Computational Chemistry.
Read more about what we have been up to in the second year of the NOMAD Laboratory CoE!
Full videos of the lectures from the Hands-on Workshop Density-Functional Theory and Beyond: Accuracy, Efficiency and Reproducibility in Computational Materials Science are now available!
The industry team's latest interview with Dr. Teodosio del Caño of Onyx Solar is now available.
The Encyclopedia developer team met again at HUB in Berlin September 4 - 7, 2017 for another successful coding party.
NOMAD was well represented at the WATOC 2017 11th Triennial Congress of the World Association of Theoretical and Computational Chemists, 27 August - 1 September 2017 in Munich, Germany.
The industry team's latest interview is now available - see what Dr. James Goddin of Granta Design had to say about NOMAD.
NOMAD has responded to a recent Nature Editorial on Not-so-open data, noting that in materials science, data is open.
Prof. Alessandro De Vita of King's College London gave a Keynote lecture at the Symposium of Theoretical Chemistry in Basel, Switzerland on 22 Aug 2017.
The 'Hands-on workshop: Density-functional theory and beyond - accuracy, efficiency and reproducibility in computational materials science' was held 31 July - 11 August in Berlin.
The industry team's latest interview is now available - see what Angela McKane of BP had to say about NOMAD.
The NOMAD team at the University of Barcelona has recently published three new papers - have a look!
We've published our second newsletter!
On 06 July 2017, Joaquim Jornet-Somoza of the Max Planck Institute for the Structure of Dynamics of Matter presented NOMAD at Tecnalia.
Twelve facilities of the Max Planck Society combine their know-how in data-driven materials science, cooperating in MaxNet on Big-Data-Driven Materials Science, or BigMax for short.
NOMAD researchers at the Max Planck Institute for the Structure and Dynamics of Matter have discovered how a microscopic quantum observer is able to control thermal and electrical currents in nanoscale devices.
The second NOMAD Hackathon, held 3 - 5 July 2017 at the Fritz Haber Institute, Berlin, was another great success!
Georg Huhs spoke recently at the annual GTT-Technologies Users’ Meeting.
Alessandro De Vita presented The NOMAD Laboratory and new data-based schemes for QM-accurate molecular dynamics at the TERATEC 2017 meeting in Paris, 28 June 2017.
BSC have excellent coverage of the recently launched NOMAD Encyclopedia.
The Encyclopedia developer team met 26 - 27 June for the fourth time at HUB in Berlin.
NOMAD participated in this year’s Lange Nacht der Wissenschaften (Long Night of Sciences, 24 June 2017) in Berlin at two places, at MPG-FHI and HUB. Attracting several hundred visitors, the night was a striking success.
We have created two movies to show how CO2 molecules interact with the (100) surface of CaO, a mineral also called quicklime.
NOMAD will be at Lange Nacht der Wissenschaften (Long Night of Sciences), 24 June 2017 in Berlin. Join us!
Rubén Jesús García-Hernández and Dieter Kranzlmüller presented 'Virtual Reality toolset for Material Science: NOMAD VR tools' at the 4th International Conference on Augmented Reality, Virtual Reality and Computer Graphics SALENTO AVR 2017.
Big-Data and materials science was the topic of a recent article on the Lindau Nobel Laureate Meetings blog.
The NOMAD-supported Interface Morphology Prediction with Robust and Efficient Structure Search (IMPRESS) workshop was held at Aalto University in Finland on 7-9 June 2017, with additional support from CECAM, Psi-K and the Academy of Finland.
Aldo Glielmo, Peter Sollich and Alessandro De Vita published a novel scheme to accurately predict atomic forces using Gaussian process (GP) regression: “Accurate interatomic force fields via machine learning with covariant kernels” in Phys. Rev. B 95, 214302 (2017) .
NOMAD is hosting a NOMAD Summer (25 - 29 Sept 2017) - it will be a hands-on course in tools for Novel Materials Discovery.
Interested in learning what the NOMAD Laboratory CoE is all about?
Check out our new video!
Prof. Adam Foster of Aalto University gave a talk to high school students and others interested in recent breakthroughs in nanophysics and computational physics on 10 May 2017.
Shell Technology Center Bangalore, the 3rd technology hub for Royal Dutch Shell after Amsterdam and Houston, was inaugurated on 31st March, 2017. The inauguration saw the presence of distinguished guests from Indian Industry, Academia, Government and senior leadership of Shell coming together.
Researchers at the Fritz Haber Institute of the Max Planck Society have published Ab initio Green-Kubo Approach for the Thermal Conductivity of Solids (C. Carbogno, R. Ramprasad and M. Scheffler, Phys. Rev. Lett. 118, 175901).
The NOMAD team met in Garching for the first NOMAD Data Workshop for Advanced Graphics (April 2017).
NOMAD hosted a Remote Visualization workshop in collaboration with PRACE, 24 April 2017 in Munich, Germany.
We've published our first newsletter!
Prof. Alessandro De Vita (KCL) presented at the 253rd American Chemical Society National Meeting, held in San Francisco 02 - 06 Apr, 2017.
We've drafted overview slides of the project and a report on the last 15 months, following our successful Industry Meeting in Feb 2017.
The Interface Morphology Prediction with Robust and Efficient Structure Search (IMPRESS) workshop at Aalto University addresses structure prediction at surfaces and interfaces. Recently, novel machine-learning approaches have started to compete with more traditional, stochastic structure prediction methods, such as basin hoping or simulated annealing.
CSC Presented NOMAD at the PRACE event "Spring School on Computational Chemistry 2017", Finland, March 16th, 2017.
NOMAD Coordinator Matthias Scheffler presented an Invited Talk on 'DFT, Its Impact on Condensed Matter and on "Materials-Genome'' Research at the Amercian Physical Society (APS) March meeting.
NOMAD will be well represented at the upcoming DPG meeting in Dresden, 19 - 24 March 2017.
Development 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!
NOMAD was represented at the DPG spring session of the Atomic, Molecule, Quantum Optics and Plasmas (SAMOP) section, held 6 - 10 Mar 2017 in Mainz, Germany.
Our Advanced Graphics Team have developed a video depicting the interaction of CO2 with a CaO surface.
The theory department of the Fritz Haber Institute is looking for a computer scientist that will work on improving and extending the infrastructure for parsing and data analytics of the NOMAD Centre of Excellence, which involves 4 supercomputing centers and 7 other leading scientific institutions.
C. Draxl's group in HUB has just published Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8AlxSi46–x and Sr8AlxSi46–x in Chemistry of Materials.
The NOMAD Hackathon was featured in the Feb 2017 edition of the Berlin Big Data Center's newsletter.
NOMAD partner UB (IQTCUB) contributed to the development of the Atomic Simulation environment thanks to Ask Hjorth Larsen, who has been working on NOMAD at UB.
Two new NOMAD publications are now available!
06 - 07 Feb 2017, we held our second Industry meeting in Hamburg at the Centre for Free Electron Laser Science.
The NOMAD Hackathon, held 18 - 20 Jan 2017 at the Berlin Big Data Centre, was a great success!
Dr. Rubén J. García-Hernández (LRZ) presented NOMAD at the Division of Computer Science of Luleå Technical University (Sweden), on 19 January 2017 with a talk entitled “Realism, NPR, interaction, virtual reality, serious gaming and applications.”
The NOMAD project in general, and visualization activities in particular, were highlighted at the School of Computer Science and Technology of Tianjin University (China) on 7 December 2016.
NOMAD together with the Berlin Big Data Center (BBDC) will host an Analytics Hackathon in Berlin, 18 - 20 Jan 2017.
Prof. Draxl (HUB) presented NOMAD in her keynote talk at the CHiMaD 2016 Summit on Data & Analytics for Materials Research, Evanston, USA (31 Oct - 02 Nov 2016).
The industry team's latest interview is now available - see what Dr. Victor Milman of BIOVIA had to say about NOMAD.
Prof. Draxl (HUB) gave a plenary lecture at the 8th International conference on Multiscale Materials Modeling in France (9 - 14 October 2016).
Prof. Claudia Draxl (HUB) gave an invited talk at the Workshop on Machine Learning Meets Many-Particle Problems, Institute for Pure and Applied Mathematics (IPAM) at UCLA in Los Angeles (September 26-30, 2016).
The School and Workshop were held 11 - 23 Sept 2016 in Benasque, Spain.
The industry team's latest interview is now available - see what Dr. Michael Krein of Lockheed Martin had to say about NOMAD.
NOMAD Coordinator Matthias Scheffler has been interviewed in the Institute for Pure and Applied Mathematics (IPAM) Newsletter.
The industry team's latest interview is now available - see what Julio Bono Pérez of ISFOC had to say about NOMAD.
KCL researcher Dr. Martina Stella presented "A common format for materials data" at Theory and Applications of Computational Chemistry (TACC) (28 Aug - 02 Sep 2016).
Check out our latest Industry Interview with Dr. Pedro Martínez of Iberdrola.
Our latest interview is with Dr. Ansgar Schäfer of BASF.
HoW exciting! 2016 consists of two closely related events, an international workshop and a hands-on tutorial about excitations in solids, held at HU Berlin, Germany, August 3-11, 2016.
We've been talking to our industry contacts to see what NOMAD can do for them.
Call for Psi-k Workshop Proposals for 2017 is out!
Dr. Luca Ghiringhelli of FHI presented 'Machine Learning for Fast Property Predictions' at the FHI-aims Developers’ and Users’ Meeting.
New NOMAD publications from Francesc Illas and Stefan Bromley at the Universitat de Barcelona.
'Towards a Common Format for Computational Materials Science Data' has been published as "Ψk Scientific Highlight of the Month", n. 131, July 2016.
We've set the dates for our second Industry Meeting!
NOMAD Virtual Reality (VR) prototypes were presented in Munich at Zukunft Digital - Big Data (18 Jul 2016) and Virtual Reality Day at the Hochschule Fresenius 2016 (20 Jul 2016).
Rosendo Valero (Universitat de Barcelona) at the Novel Routes to Inorganic Polymorphs (iPolymorphs) conference in San Sebastian/Donostia, June 2016.
NOMAD researchers participated in the iPolymorphs, Novel Routes to Inorganic Polymorphs Workshop, organized by the Universitat de Barcelona.
Prof. Illas of the Universitat de Barcelona presented at the 15th International Conference on Theoretical Aspects of Catalysis.
NOMAD was presented to general audiences at the Long Night of the Sciences (Lange Nacht der Wissenschaften) in Berlin on 11 June 2016.
NOMAD was presented at the PPES-IV workshop, held 10 - 15 Apr 2016 in Zermatt.
Held in Iran, this workshop (02 - 13 May 2016) dealt with the basics and recent advances of electronic-structure theory, especially density-functional theory. The Fritz Haber Institute of the Max Planck Society, which coordinates NOMAD was one of the sponsors.
Walter Kohn died April 19, 2016 at the age of 93.
Dr. Luca Ghiringelli of FHI presented 'Causal models in Big-Data Analytics for Novel Materials Discovery' at the 2016 Materials Research Society Spring Meeting, Phoenix, USA in Mar 2016.
Dr. Luca Ghiringelli of FHI presented 'Learning descriptors from materials science (big) data' as an invited talk at the Institute of Physics at Czech Academy of Science.
'Reproducibility in density functional theory calculations of solids' was published in Science 25 Mar 2016 (Vol. 351, Issue 6280, DOI: 10.1126/science.aad3000).
NOMAD PIs met 02 - 03 March 2016 in Berlin, after a successful Industry Workshop 01 - 02 March 2016.
In the CECAM Workshop "Towards a Common Format for Computational Materials Science Data" representatives of more than 20 leading material science simulation packages worked together on solving long standing issues.
Psi-k are hosting a Scientific Get-Together on 08 March 206 in Regensburg.
Psi-k has published their list of events for 2016 - check it out!
First NOMAD Academic Workshop "Towards a Common Format for Computational Materials Science Data"
Lausanne, January 25 to January 27 2016 (first part: discussion and decisions) and January 27 to February 5 2016 (second part: implementation)
NOMAD was presented at the CECAM workshop Big Data of Materials Science -- Critical Next Steps.
Prof. Claudia Draxl from HU Berlin gave a talk 'Big Data in den Materialwissenschaften: Eine Quelle neuen Wissens at the RDA Deutschland.
NOMAD logo was included in the Barcelona Supercomputing Centre booth at the International Conference for High Performance Computing, Networking, Storage and Analysis (SC15).
NOMAD and other Centres of Excellence funded by the European Commission have been featured in a press release from the European Extreme Data and Computing Initiative (EXDCI).
Prof. Draxl presented an invited talk 'Insight through Sharing: Data-driven Materials Science' at the workshop in La Plata, Argentina, Nov. 12-14, 2015.
A press release was issued 03 Nov 2015 for the project kick-off.
The NOMAD CoE was featured as the ‘Top Topic’ on the Max Planck Gesellschaft (Max Planck Society) home-page on 2 November 2015.
Prof. Matthias Scheffler has been interviewed on the Max Planck Society website.
NOMAD partners met 27 - 28 Oct 2015 at the Max Planck Institute, Berlin to kick-off the project.
The NOMAD Centre of Excellence (CoE) is a European research initiative that combines theoretical physics, computer science and materials science, to deliver better understanding of the fundamental properties of materials.
The project begins on 1 November 2015 and has an expected duration of 36 months, with an EU support of almost 5 million euro.