Dear Colleagues,

This is to announce the CECAM-funded “Open Databases Integration for Materials Design” (OPTIMADE) workshop which will be held from May 30 till June 3 at CECAM headquarters (Lausanne, Switzerland). During the first two days, the meeting will also feature tutorial sessions (including hands-on, a colloquium and round-table discussions), which will also be open to an on-line participation.

Please see here for details, and read more below!

Summary:

Numerous materials databases (DBs) have appeared on-line in the last decade, opening the way to data-driven materials design. However, until recently, it was only possible to interrogate one DB at a time and the Representational State Transfer (REST) Application Program Interface (API), when available, would vary from one DB to another. The OPTIMADE consortium has been created to form a single API, gathering the developers/maintainers of the following DBs:

• AFLOW distributed materials property repository
• ChemDataExtractor
• Materials Cloud
• Materials Project
• NOMAD (Novel Materials Discovery) Archive
• Open Quantum Materials Database
• Computational Materials Repository
• Open Materials Database
• Crystallography Open Database 

This workshop is the sixth of a series that started in 2016. Building on the results achieved in the previous workshops and subsequent discussions, it aims to continue to develop the OPTIMADE API. In particular, we plan to expand the OPTIMADE API to encompass classical molecular dynamics or biomolecular simulations, building on the preliminary progress of broad community engagement and a draft specification at the 2021 workshop.

The tutorial sessions will be dedicated to (i) how to use the OPTIMADE API to make queries to the different databases that implement it and (ii) how to use the optimade-python-tools to serve a database.

Participants:

The call for participation to the tutorial will be directed to both researchers that want to learn how to query the different databases with the OPTIMADE API and to developers who want to make their own database compatible with the API.

The call for participation to the workshop is targeted to developers who want to be involved in the development of the API.

We will limit the number of participants to the tutorial to 15 in-person and 50 on-line.

Organizers:

• Rickard Armiento (Linköping University)
• Gareth Conduit (University of Cambridge)
• Saulius Gražulis (Vilnius University Life Science Center Institute of Biotechnology)
• Giovanni Pizzi (EPFL)
• Gian-Marco Rignanese (Université Catholique de Louvain)
• Markus Scheidgen (Humboldt-Universität zu Berlin)
• Cormac Toher (Duke University)