Opendata, web and dolomites


The Novel Materials Discovery Laboratory

Total Cost €


EC-Contrib. €






 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.

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

Project "NoMaD" data sheet

The following table provides information about the project.


Organization address
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
 Total cost 4˙910˙624 €
 EC max contribution 4˙910˙624 € (100%)
 Programme 1. H2020-EU. (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


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
2    KING'S COLLEGE LONDON UK (LONDON) participant 678˙264.00
4    AALTO KORKEAKOULUSAATIO SR FI (ESPOO) participant 450˙000.00
5    UNIVERSITAT DE BARCELONA ES (BARCELONA) participant 414˙366.00
7    PINTAIL LTD IE (Blackrock) participant 250˙000.00


 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.


List of deliverables.
Workshop & Tutorials summary Documents, reports 2019-09-05 16:09:43
Analytics toolkit – 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 – 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 – 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 – 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.


year authors and title journal last update
List of publications.
2018 Francesc Viñes, Ana Iglesias-Juez, Marcos Fernández-García, 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 Ángel Morales-García, Rosendo Valero, Francesc Illas
Reliable and computationally affordable prediction of the energy gap of (TiO 2 ) n (10 ≤ n ≤ 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, Ángel Morales-García, Francesc Viñes, 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 Martínez, Francesc Viñes, 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 José Piñero, Pedro J Ramirez, Stefan T. Bromley, Francesc Illas, Francesc Viñes, 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 Martí López, Luke Broderick, John J. Carey, Francesc Viñes, 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. Bartók, Sandip De, Carl Poelking, Noam Bernstein, James R. Kermode, Gábor Csányi, 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 Born–Oppenheimer Approximation for Correlated Electron–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 electron–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 Hübener, 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 Adrián Gómez Pueyo, Miguel A. L. Marques, Angel Rubio, Alberto Castro
Propagators for the Time-Dependent Kohn–Sham Equations: Multistep, Runge–Kutta, Exponential Runge–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: Ab 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 Schäfer, 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. Auböck, 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 Jørgen; 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 Hübener, 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 Löfgren, Yann Pouillon, Paul Erhart, Per Hyldgaard
libvdwxc: a library for exchange–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, Ádám 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, Søren E. B. Nielsen, Neepa T. Maitra
Exploring non-adiabatic approximations to the exchange–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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