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NoMaD

The Novel Materials Discovery Laboratory

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

NoMaD project word cloud

Explore the words cloud of the NoMaD project. It provides you a very rough idea of what is the project "NoMaD" about.

computations eco mentioned simulations created solar students industry initialised commercial day codes services stored hpc hips tool difficult spent analytics centers outputs performance data retrieve sharing delivering cells depends exascale characterised quantum utilise cecam relevance etsf valuable phones smart tools enormous networking scattered encyclopedia nomad guarantee psi unprecedented transport compressing petascale ahead search visualisations wasted accessible powerful healthy learning continents putting atomistic statistical precious computational format stakeholders infrastructure amounts big materials batteries with heterogeneous inputs physical science coe cpu communities worldwide artificial chemical millions building algorithms influential repositories critical hours integrate sciences converting essentially academia searches

Project "NoMaD" data sheet

The following table provides information about the project.

Coordinator	MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV Organization address address: HOFGARTENSTRASSE 8 city: MUENCHEN postcode: 80539 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.
Coordinator Country	Germany [DE]
Project website	http://nomad-coe.eu/
Total cost	4˙910˙624 €
EC max contribution	4˙910˙624 € (100%)
Programme	1. H2020-EU.1.4.1.3. (Development, deployment and operation of ICT-based e-infrastructures)
Code Call	H2020-EINFRA-2015-1
Funding Scheme	RIA
Starting year	2015
Duration (year-month-day)	from 2015-11-01 to 2018-10-31

Partnership

Take a look of project's partnership.

#	participants	country	role	EC contrib. [€]
1	MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV Organization address address: HOFGARTENSTRASSE 8 city: MUENCHEN postcode: 80539 website: n.a. contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (MUENCHEN)	coordinator	1˙417˙837.00
2	KING'S COLLEGE LONDON KING'S COLLEGE LONDON Organization address address: STRAND city: LONDON postcode: WC2R 2LS website: www.kcl.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (LONDON)	participant	678˙264.00
3	HUMBOLDT-UNIVERSITAET ZU BERLIN HUMBOLDT-UNIVERSITAET ZU BERLIN Organization address address: UNTER DEN LINDEN 6 city: BERLIN postcode: 10117 website: www.hu-berlin.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (BERLIN)	participant	561˙929.00
4	AALTO KORKEAKOULUSAATIO SR AALTO KORKEAKOULUSAATIO SR Organization address address: OTAKAARI 1 city: ESPOO postcode: 2150 website: http://www.aalto.fi/en/ contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FI (ESPOO)	participant	450˙000.00
5	UNIVERSITAT DE BARCELONA UNIVERSITAT DE BARCELONA Organization address address: GRAN VIA DE LES CORTS CATALANES 585 city: BARCELONA postcode: 8007 website: http://www.ub.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BARCELONA)	participant	414˙366.00
6	DANMARKS TEKNISKE UNIVERSITET DANMARKS TEKNISKE UNIVERSITET Organization address address: ANKER ENGELUNDSVEJ 1 BYGNING 101 A city: KGS LYNGBY postcode: 2800 website: www.dtu.dk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DK (KGS LYNGBY)	participant	343˙070.00
7	PINTAIL LTD PINTAIL LTD Organization address address: SPRINGHILL AVENUE 77 city: Blackrock postcode: A94 K542 website: www.pintail.eu contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	IE (Blackrock)	participant	250˙000.00
8	BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION Organization address address: Calle Jordi Girona 31 city: BARCELONA postcode: 8034 website: www.bsc.es contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	ES (BARCELONA)	participant	238˙749.00
9	BAYERISCHE AKADEMIE DER WISSENSCHAFTEN BAYERISCHE AKADEMIE DER WISSENSCHAFTEN Organization address address: ALFONS-GOPPEL-STRASSE 11 city: MUENCHEN postcode: 80539 website: www.badw.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	DE (MUENCHEN)	participant	205˙500.00
10	CSC-TIETEEN TIETOTEKNIIKAN KESKUS OY CSC-TIETEEN TIETOTEKNIIKAN KESKUS OY Organization address address: Keilaranta 14 city: ESPOO postcode: 2101 website: www.csc.fi contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FI (ESPOO)	participant	205˙375.00
11	THE CHANCELLOR MASTERS AND SCHOLARSOF THE UNIVERSITY OF CAMBRIDGE THE CHANCELLOR MASTERS AND SCHOLARSOF THE UNIVERSITY OF CAMBRIDGE Organization address address: TRINITY LANE THE OLD SCHOOLS city: CAMBRIDGE postcode: CB2 1TN website: www.cam.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (CAMBRIDGE)	participant	145˙531.00

Map

Project objective

Essentially every new commercial product, be they smart phones, solar cells, batteries, transport technology, artificial hips, etc., depends on improved or even novel materials. Computational materials science is increasingly influential as a method to identify such critical materials for both R&D. Enormous amounts of data, precious but heterogeneous and difficult to access or utilise, are already stored in repositories scattered across Europe. The NoMaD CoE will open new HPC opportunities by enabling access to this data and delivering powerful new tools to search, retrieve and manage it. NoMaD will foster sharing of all relevant data, building on the unique CECAM, Psi-k and ETSF communities, putting Europe ahead of materials science in other continents. Unprecedented, already initialised networking with researchers, with industry, with students and with other stakeholders will guarantee relevance and end-user value. NoMaD will become a crucial tool for atomistic simulations and multi-scale modelling in the physical, materials, and quantum-chemical sciences. This field is characterised by a healthy but heterogeneous eco-system of many different codes that are used at all HPC centers worldwide, with millions of CPU hours spent every day, some of them at petascale performance. NoMaD will integrate the leading codes and make their results comparable by converting (and compressing) existing inputs and outputs into a common format, thus making these valuable data accessible to academia and industry: NoMaD will develop “big-data analytics” for materials science. This will require novel algorithms, e.g., for statistical learning based on the created materials encyclopedia, offering complex searches and novel visualisations. These challenges exploit the essential resources of our HPC partners. Without the infrastructure and services provided by the NoMaD CoE, much of the information created with the above mentioned petascale (towards exascale) computations would be wasted.

Deliverables

List of deliverables.
Workshop & Tutorials summary	Documents, reports	2019-09-05 16:09:43
Analytics toolkit â€“ final deployment	Other	2019-09-05 16:09:43
Research manuscripts	Documents, reports	2019-09-05 16:09:43
Final assessment of visualization tools	Documents, reports	2019-09-05 16:09:43
Dissemination report	Documents, reports	2019-09-05 16:09:43
Final report on HPC platform	Documents, reports	2019-09-05 16:09:43
Summary of data workshops	Documents, reports	2019-09-05 16:09:43
Project documentary video	Websites, patent fillings, videos etc.	2019-09-05 16:09:43
First 40 conversion layers	Other	2019-09-05 16:09:43
Graphical user interface	Demonstrators, pilots, prototypes	2019-09-05 16:09:42
Analytics toolkit â€“ initial deployment	Other	2019-09-05 16:09:41
Data management plan	Open Research Data Pilot	2019-09-05 16:09:42
HPC platform requirements and architecture report	Documents, reports	2019-09-05 16:09:41
Code-independent database	Other	2019-09-05 16:09:42
Terms of Reference â€“ SAC and IAC	Documents, reports	2019-09-05 16:09:42
Query algorithms	Other	2019-09-05 16:09:42
Dissemination materials	Websites, patent fillings, videos etc.	2019-09-05 16:09:41
Remote visualization guide	Websites, patent fillings, videos etc.	2019-09-05 16:09:42
Demonstration of the search engine for one material class	Demonstrators, pilots, prototypes	2019-09-05 16:09:42
Analytics toolkit â€“ interim deployment	Other	2019-09-05 16:09:41
First 30 conversion layers	Other	2019-09-05 16:09:41
Website industrial section	Websites, patent fillings, videos etc.	2019-09-05 16:09:41
Website	Websites, patent fillings, videos etc.	2019-09-05 16:09:41
First assessment of visualization tools	Documents, reports	2019-09-05 16:09:41
Data formats and compression	Documents, reports	2019-09-05 16:09:41

Take a look to the deliverables list in detail: detailed list of NoMaD deliverables.

Publications

List of publications.
year	authors and title	journal	last update
2018	Francesc ViÃ±es, Ana Iglesias-Juez, Marcos FernÃ¡ndez-GarcÃa, Francesc Illas Understanding W Doping in Wurtzite ZnO published pages: 19082-19089, ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b06881	The Journal of Physical Chemistry C 122/33	2019-09-05
2018	Ãngel Morales-GarcÃa, Rosendo Valero, Francesc Illas Reliable and computationally affordable prediction of the energy gap of (TiO 2 ) n (10 â‰¤ n â‰¤ 563) nanoparticles from density functional theory published pages: 18907-18911, ISSN: 1463-9076, DOI: 10.1039/c8cp03582b	Physical Chemistry Chemical Physics 20/28	2019-09-05
2018	Raul Morales-Salvador, Ãngel Morales-GarcÃa, Francesc ViÃ±es, Francesc Illas Two-dimensional nitrides as highly efficient potential candidates for CO 2 capture and activation published pages: 17117-17124, ISSN: 1463-9076, DOI: 10.1039/C8CP02746C	Physical Chemistry Chemical Physics 20/25	2019-09-05
2018	Lorena Vega, Biel MartÃnez, Francesc ViÃ±es, Francesc Illas Robustness of surface activity electronic structure-based descriptors of transition metals published pages: 20548-20554, ISSN: 1463-9076, DOI: 10.1039/C8CP03356K	Physical Chemistry Chemical Physics 20/31	2019-09-05
2018	Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, and Matthias Scheffler New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides published pages: , ISSN: 2375-2548, DOI:	Sci Adv	2019-09-05
2018	Juan JosÃ© PiÃ±ero, Pedro J Ramirez, Stefan T. Bromley, Francesc Illas, Francesc ViÃ±es, Jose A. Rodriguez Diversity of Adsorbed Hydrogen on the TiC (001) Surface at High Coverages published pages: , ISSN: 1932-7447, DOI: 10.1021/acs.jpcc.8b07340	The Journal of Physical Chemistry C	2019-09-05
2017	Draxl, Claudia; Illas, Francesc; Scheffler, Matthias Open data settled in materials theory published pages: , ISSN: 1476-4687, DOI:	Nature	2019-09-05
2018	MartÃ LÃ³pez, Luke Broderick, John J. Carey, Francesc ViÃ±es, Michael Nolan, Francesc Illas Tuning transition metal carbide activity by surface metal alloying: a case study on CO 2 capture and activation published pages: 22179-22186, ISSN: 1463-9076, DOI: 10.1039/C8CP03648A	Physical Chemistry Chemical Physics 20/34	2019-09-05
2018	Schmidt, Per Simmendefeldt; Thygesen, Kristian Sommer Benchmark Database of Transition Metal Surface and Adsorption Energies from Many-Body Perturbation Theory published pages: , ISSN: 1932-7455, DOI:	Journal of Physical Chemistry C 1	2019-09-05
2018	Andris Gulans, Anton Kozhevnikov, Claudia Draxl Microhartree precision in density functional theory calculations published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.161105	Physical Review B 97/16	2019-09-05
2017	Albert P. BartÃ³k, Sandip De, Carl Poelking, Noam Bernstein, James R. Kermode, GÃ¡bor CsÃ¡nyi, Michele Ceriotti Machine learning unifies the modeling of materials and molecules published pages: e1701816, ISSN: 2375-2548, DOI: 10.1126/sciadv.1701816	Science Advances 3/12	2019-09-05
2017	Johannes Flick, Heiko Appel, Michael Ruggenthaler, Angel Rubio Cavity Bornâ€“Oppenheimer Approximation for Correlated Electronâ€“Nuclear-Photon Systems published pages: 1616-1625, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.6b01126	Journal of Chemical Theory and Computation 13/4	2019-09-05
2017	Tanja Dimitrov, Johannes Flick, Michael Ruggenthaler, Angel Rubio Exact functionals for correlated electronâ€“photon systems published pages: 113036, ISSN: 1367-2630, DOI: 10.1088/1367-2630/aa8f09	New Journal of Physics 19/11	2019-09-05
2018	Shunsuke A. Sato, Hannes HÃ¼bener, Angel Rubio, Umberto De Giovannini First-principles simulations for attosecond photoelectron spectroscopy based on time-dependent density functional theory published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90108-7	The European Physical Journal B 91/6	2019-09-05
2018	AdriÃ¡n GÃ³mez Pueyo, Miguel A. L. Marques, Angel Rubio, Alberto Castro Propagators for the Time-Dependent Kohnâ€“Sham Equations: Multistep, Rungeâ€“Kutta, Exponential Rungeâ€“Kutta, and Commutator Free Magnus Methods published pages: 3040-3052, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00197	Journal of Chemical Theory and Computation 14/6	2019-09-05
2018	H. Lambert, Adam Fekete, J.R. Kermode, A. De Vita Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries published pages: 256-263, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.04.029	Computer Physics Communications 232	2019-09-05
2018	Shunsuke A. Sato, Matteo Lucchini, Mikhail Volkov, Fabian Schlaepfer, Lukas Gallmann, Ursula Keller, Angel Rubio Role of intraband transitions in photocarrier generation published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.98.035202	Physical Review B 98/3	2019-09-05
2018	Nicolas Tancogne-Dejean, Michael A. Sentef, Angel Rubio Ultrafast Modification of Hubbard U in a Strongly Correlated Material: AbÂ initio High-Harmonic Generation in NiO published pages: , ISSN: 0031-9007, DOI: 10.1103/PhysRevLett.121.097402	Physical Review Letters 121/9	2019-09-05
2017	Johannes Flick, Christian SchÃ¤fer, Michael Ruggenthaler, Heiko Appel, Angel Rubio Ab Initio Optimized Effective Potentials for Real Molecules in Optical Cavities: Photon Contributions to the Molecular Ground State published pages: 992-1005, ISSN: 2330-4022, DOI: 10.1021/acsphotonics.7b01279	ACS Photonics 5/3	2019-09-05
2018	Topp, Gabriel E.; Tancogne-Dejean, Nicolas; Kemper, Alexander F.; Rubio, Angel; Sentef, Michael A. All-optical nonequilibrium pathway to stabilizing magnetic Weyl semimetals in pyrochlore iridates published pages: , ISSN: 2041-1723, DOI:	Nature Communications 1	2019-09-05
2018	Norah M. Hoffmann, Heiko Appel, Angel Rubio, Neepa T. Maitra Light-matter interactions via the exact factorization approach published pages: , ISSN: 1434-6028, DOI: 10.1140/epjb/e2018-90177-6	The European Physical Journal B 91/8	2019-09-05
2017	E. Baldini, L. Chiodo, A. Dominguez, M. Palummo, S. Moser, M. Yazdi-Rizi, G. AubÃ¶ck, B.P.P. Mallett, H. Berger, A. Magrez, C. Bernhard, M. Grioni, A. Rubio, M. Chergui Strongly bound excitons in anatase TiO2 single crystals and nanoparticles published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-00016-6	Nature Communications 8/1	2019-09-05
2018	Aldo Glielmo, Claudio Zeni, Alessandro De Vita Efficient nonparametric n -body force fields from machine learning published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.184307	Physical Review B 97/18	2019-09-05
2018	Runhai Ouyang, Stefano Curtarolo, Emre Ahmetcik, Matthias Scheffler, Luca M. Ghiringhelli SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates published pages: , ISSN: 2475-9953, DOI: 10.1103/PhysRevMaterials.2.083802	Physical Review Materials 2/8	2019-09-05
2018	Haastrup, Sten; Strange, Mikkel; Pandey, Mohnish; Deilmann, Thorsten; Schmidt, Per S.; Hinsche, Nicki F.; Gjerding, Morten N.; Torelli, Daniele; Larsen, Peter M.; Riis-Jensen, Anders C.; Gath, Jakob; Jacobsen, Karsten W.; Mortensen, Jens JÃ¸rgen; Olsen, Thomas; Thygesen, Kristian S. The Computational 2D Materials Database: High-Throughput Modeling and Discovery of Atomically Thin Crystals published pages: , ISSN: 2053-1583, DOI:	2D Materials 4	2019-09-05
2017	M. N. Gjerding, R. Petersen, T. G. Pedersen, N. A. Mortensen, K. S. Thygesen Layered van der Waals crystals with hyperbolic light dispersion published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-017-00412-y	Nature Communications 8/1	2019-09-05
2018	Dongbin Shin, Hannes HÃ¼bener, Umberto De Giovannini, Hosub Jin, Angel Rubio, Noejung Park Phonon-driven spin-Floquet magneto-valleytronics in MoS2 published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-018-02918-5	Nature Communications 9/1	2019-09-05
2018	Iris Theophilou, Florian Buchholz, F. G. Eich, Michael Ruggenthaler, Angel Rubio Kinetic-Energy Density-Functional Theory on a Lattice published pages: 4072-4087, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b00292	Journal of Chemical Theory and Computation 14/8	2019-09-05
2018	Shunsuke A. Sato, Aaron Kelly, Angel Rubio Coupled forward-backward trajectory approach for nonequilibrium electron-ion dynamics published pages: , ISSN: 2469-9950, DOI: 10.1103/PhysRevB.97.134308	Physical Review B 97/13	2019-09-05
2018	Karsten Rasim, Reiner Ramlau, Andreas Leithe-Jasper, Takao Mori, Ulrich Burkhardt, Horst Borrmann, Walter Schnelle, Christian Carbogno, Matthias Scheffler, Yuri Grin Local Atomic Arrangements and Band Structure of Boron Carbide published pages: 6130-6135, ISSN: 1433-7851, DOI: 10.1002/anie.201800804	Angewandte Chemie International Edition 57/21	2019-09-05
2016	Ghiringhelli, Luca M.; Carbogno, Christian; Levchenko, Sergey; Mohamed, Fawzi; Huhs, Georg; Lueders, Martin; Oliveira, Micael; Scheffler, Matthias Towards a Common Format for Computational Material Science Data published pages: , ISSN: , DOI:	4	2019-09-05
2017	Ask Hjorth Larsen, Mikael Kuisma, Joakim LÃ¶fgren, Yann Pouillon, Paul Erhart, Per Hyldgaard libvdwxc: a library for exchangeâ€“correlation functionals in the vdW-DF family published pages: 65004, ISSN: 0965-0393, DOI: 10.1088/1361-651X/aa7320	Modelling and Simulation in Materials Science and Engineering 25/6	2019-09-05
2018	Claudio Zeni, Kevin Rossi, Aldo Glielmo, ÃdÃ¡m Fekete, Nicola Gaston, Francesca Baletto, Alessandro De Vita Building machine learning force fields for nanoclusters published pages: 241739, ISSN: 0021-9606, DOI: 10.1063/1.5024558	The Journal of Chemical Physics 148/24	2019-09-05
2018	Johanna I. Fuks, Lionel Lacombe, SÃ¸ren E. B. Nielsen, Neepa T. Maitra Exploring non-adiabatic approximations to the exchangeâ€“correlation functional of TDDFT published pages: 26145-26160, ISSN: 1463-9076, DOI: 10.1039/C8CP03957G	Physical Chemistry Chemical Physics 20/41	2019-09-05
2018	Matthias Rupp, O. Anatole von Lilienfeld, Kieron Burke Guest Editorial: Special Topic on Data-Enabled Theoretical Chemistry published pages: 241401, ISSN: 0021-9606, DOI: 10.1063/1.5043213	The Journal of Chemical Physics 148/24	2019-09-05
2018	Honghui Shang, Nathaniel Raimbault, Patrick Rinke, Matthias Scheffler, Mariana Rossi, Christian Carbogno All-electron, real-space perturbation theory for homogeneous electric fields: theory, implementation, and application within DFT published pages: 73040, ISSN: 1367-2630, DOI: 10.1088/1367-2630/aace6d	New Journal of Physics 20/7	2019-09-05
2018	Angelo Ziletti, Devinder Kumar, Matthias Scheffler, Luca M. Ghiringhelli Insightful classification of crystal structures using deep learning published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-018-05169-6	Nature Communications 9/1	2019-09-05

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