Open Databases Integration for Materials Design

Location : CECAM-HQ-EPFL, Lausanne, Switzerland
June 11, 2019 – June 14, 2019



Gian-Marco Rignanese (Université catholique de Louvain, Belgium)
Rickard Armiento (Linköping University, Sweden)
Saulius Grazulis (Vilnius University, Lithuania)
Giovanni Pizzi (Ecole Polytechnique Fédérale de Lausanne (EPFL), Switzerland)
Fawzi Mohamed (Fritz Haber Institute of the Max Planck Society, Germany)
Cormac Toher (Duke University, USA)
Gareth Conduit (Cambridge University, United Kingdom) 



Building on the results achieved in the previous workshops and subsequent discussions, the present workshop aims at continuing to develop the OPTiMaDe API. The latter will greatly benefit the materials science community (e.g. by enhancing opportunities for data mining) and clearly contribute to fostering innovation. Furthermore, it will aid the validation and verification of the codes and the theories, which has become increasingly important in the field [1].
To this end, we propose to gather all the key developers involved in the different efforts, both from Europe and the US. The workshop would obviously include some oral presentations about the different DBs and their latest capabilities. But, the largest fraction of the time would be dedicated to more technical presentations and discussions about the first implementations of the OPTiMaDe API. We also propose to leave more than 10 hours for a coding party continuing to implement the API. Despite the large efforts that have been put in the development of open databases for materials design, their integration is clearly lacking.

The previous two workshops have contributed to creating a community involved in the development of the OPTiMaDe API. A website has been set up [2] with a mailing list, a wiki, and a GitHub repository. Thanks to the discussions (that have taken place during the workshops and through the mailing list), a first version (v.0.9.5) of the OPTiMaDe API has been released [3]. During the last meeting, revisions and extensions have been debated and a new version of the specification is being finalized (a paper will also be published).

The proposed workshop will continue the current efforts and contribute to implementing the OPTiMaDe API on as many DBs as possible.



[1] K. Lejaeghere et al., Science 351, aad3000 (2016).
[2] http://www.optimade.org
[3] http://materials-consortia.github.io/optimade


Matteo Giantomassi (Universite Catholique de Louvain, Belgium)


Xiaoyu Yang (Computer Network Information Center, Chinese Academy of Sciences)


Rossella Aversa (KIT – SCC)
Evgeny Blokhin (Tilde Materials Informatics)
Daniel Speckhard (Fritz Haber Institute and Humboldt-Universität zu Berlin)


Thomas Archer (Trinity College Dublin)


Andrius Merkys (Vilnius University)


Casper Andersen (EPFL)
Snehal Kumbhar (Ecole Polytechnique Fédérale de Lausanne (EPFL))
Leopold Talirz (Ecole Polytechnique Fédérale de Lausanne (EPFL))
Daniele Tomerini (Ecole Polytechnique Fédérale de Lausanne (EPFL))
Martin Uhrin (Ecole Polytechnique Fédérale de Lausanne (EPFL))
Pierre Villars (Materials Phases Data System)

United Kingdom

Matthew Evans (Cambridge University)
Adam Fekete (King”s College London)
Pavao Santak (University of Cambridge)


Marco Govoni (Argonne National Lab, Lemont)
Abhijith Gopakumar (North Western University)
Corey Oses (Duke University)
Donald Winston (Lawrence Berkeley National Laboratory)

Coming soon

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To submit an abstract please click here