Community Research and Development Information Service - CORDIS

The Novel Materials Discovery Laboratory

From 2015-11-01 to 2018-10-31, ongoing project | NoMaD Website

Project details

Total cost:

EUR 4 910 624,48

EU contribution:

EUR 4 910 624,48

Coordinated in:

Germany

Call for proposal:

H2020-EINFRA-2015-1See other projects for this call

Funding scheme:

RIA - Research and Innovation action

Objective

Deliverables

  • Website

    The project website, with its associated Twitter feed, YouTube channel and facebook page, is the online ‘shop window’ of the project. In its initial form it will summarise the key parts of NoMaD (project aims, project team, approach and science, impact and value); it will be updated on an ongoing basis, with news and information on project developments. Links to (and information from) other CoEs and related projects will be highlighted.

  • Remote visualization guide

    A user guide will be written which documents the information which can be visualised and how the visualisation tools are best used. It also also describes the different ways in which the visualisations can be presented. Such visualisation models include ‘ball-and-stick’, structured and unstructured grids, and data abstractions for multidimensional parameters.

  • Dissemination materials

    These materials will be produced in the opening months of the project, in order to have resources for distribution at conferences, meetings, industry briefings, etc. They will focus on the aims and approach of the project, and its expected impact. The newsletters will be produced at M12, M24 and M36, and will primarily describe the progress of the project during the relevant year.

  • Website industrial section

    This section of the NoMaD CoE website will be added to D7.1, and will focus specifically on what NoMaD CoE can offer to the industrial community: what information we will generate, how this can be used, and (critically) how to engage with the NoMaD team and discover how the CoE can address industrial R&D needs.

  • First 30 conversion layers

    The “conversion layers” and compression algorithms for output data will be implemented for the first 30 leading electronic structure codes.

  • Query algorithms

    Algorithms for complex queries. Searches will either combine ground-state properties, molecular-dynamics simulations and/or various excitations as computed for one material or cover one specific property or function across one or more material classes.

  • Analytics toolkit – interim deployment

    Updated NoMaD-analytics-toolkit with advanced algorithms and fully worked-out tutorials. This toolkit builds on D4.1 and D4.2. In addition their functionality, this deployment includes new methods and optimisation of existing methods. Four possible examples include (a) a feature space which contains non-correlated elementes; (b) a general purpose feture space for materials science; (c) New understanding of the causal relationship between the descriptor and property P; (d) a descriptor to predict solubilities using classical free-energy calculations.

  • Analytics toolkit – initial deployment

    The first deployment of the NoMaD-analytics-toolkit, with working examples of traditional machine-learning algorithms. This will consist of a portfolio of software components, built on Apache Flink or a similar technology, each of which addresses a specific data analytics task.

  • Code-independent database

    The scalable database to host and manage the code-independent data will be created. This consists of an object-relational database (e.g., PostgreSQL) and a distributed file system (e.g. HDFS).

  • First assessment of visualization tools

    Following initial release and review of the visualisation tools, the feedback received from users will be documented in a report. This report will facilitate further refinement and design of the visualisation system, so that it better meets the needs of end-users.

  • HPC platform requirements and architecture report

    This document records the inputs and requirements of the domain users (the materials scientists) for the HPC platform on which the CoE relies. It also translates these requirements into architecture specifications and designs, showing how the requirements will be met using HPC resources

  • Terms of Reference – SAC and IAC

    The terms of reference provide the advisory committees with the background information they require to be of maximum value to the project. They include (a) information about the aims and approach of the project [from the DoA, plus presentations and discussions with the team]; (b) a description of the information and inputs they will receive during the project; (c) an outline of the inputs requested from the committee membesr, in terms of scope, frequency and level of detail; and (d) the manner in which the project team (especially the coordinator) and the SAC/IAC members are expected to contact and engage with one another.

  • Data formats and compression

    The code-independent formats used to store all relevant output quantities of atomistic simulations will be defined, described and documented.

  • Graphical user interface

    Web-based graphical user interface (GUI) of the search engine. The GUI will display the results of the queries in an interactive manner, displaying properties and functions, e.g. in tables and figures and providing links to the underlying data.

  • Demonstration of the search engine for one material class

    Demonstration how a material is characterised by the NoMaD search engine for one selected material class out of metals, inorganic and organic semiconductors, surfaces, interfaces, clusters, molecules, atoms.

  • Data management plan

    This plan outlines what data will be generated by the project; its format and scope; how and where it will be stored, backed up, curated and preserved (where appropriate); any protection or security it requires; how it will be shared in the future in any open data repository; and any conditions for access.

Publications

Coordinator

MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV
Germany

EU contribution: EUR 1 417 837,43


HOFGARTENSTRASSE 8
80539 München
Germany
Activity type: Research Organisations

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Participants

KING'S COLLEGE LONDON
United Kingdom

EU contribution: EUR 678 264,55


Strand
WC2R 2LS LONDON
United Kingdom
Activity type: Higher or Secondary Education Establishments

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HUMBOLDT-UNIVERSITAET ZU BERLIN
Germany

EU contribution: EUR 561 929,83


UNTER DEN LINDEN 6
10117 BERLIN
Germany
Activity type: Higher or Secondary Education Establishments

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THE CHANCELLOR MASTERS AND SCHOLARS OF THE UNIVERSITY OF CAMBRIDGE
United Kingdom

EU contribution: EUR 145 531,25


TRINITY LANE THE OLD SCHOOLS
CB2 1TN CAMBRIDGE
United Kingdom
Activity type: Higher or Secondary Education Establishments

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UNIVERSITAT DE BARCELONA
Spain

EU contribution: EUR 414 366,25


GRAN VIA DE LES CORTS CATALANES 585
08007 BARCELONA
Spain
Activity type: Higher or Secondary Education Establishments

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AALTO KORKEAKOULUSAATIO SR
Finland

EU contribution: EUR 450 000


OTAKAARI 1
02150 ESPOO
Finland
Activity type: Higher or Secondary Education Establishments

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DANMARKS TEKNISKE UNIVERSITET
Denmark

EU contribution: EUR 343 070,18


ANKER ENGELUNDSVEJ 1 BYGNING 101 A
2800 KGS LYNGBY
Denmark
Activity type: Higher or Secondary Education Establishments

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BAYERISCHE AKADEMIE DER WISSENSCHAFTEN
Germany

EU contribution: EUR 205 500


ALFONS-GOPPEL-STRASSE 11
80539 MUENCHEN
Germany
Activity type: Research Organisations

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CSC-TIETEEN TIETOTEKNIIKAN KESKUS OY
Finland

EU contribution: EUR 205 375


Keilaranta 14
02101 ESPOO
Finland
Activity type: Other

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BARCELONA SUPERCOMPUTING CENTER - CENTRO NACIONAL DE SUPERCOMPUTACION
Spain

EU contribution: EUR 238 749,99


Calle Jordi Girona 31
08034 BARCELONA
Spain
Activity type: Research Organisations

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PINTAIL LTD
Ireland

EU contribution: EUR 250 000


SPRINGHILL AVENUE 77
A94 K542 Blackrock
Ireland
Activity type: Private for-profit entities (excluding Higher or Secondary Education Establishments)

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