Tutorial 6: The Open Databases Integration for Materials Design (Optimade)

Time: September 7-8, 2021
Gian-Marco Rignanese
Registration is required
Zoom ID: nomad.common.room
Password: NOMAD

Description

In materials science, high-throughput approaches have generated large amounts of data, which are typically stored in ever-growing databases. Most of these can be queried online with an application programming interface (an API). Since they may cover different material families and properties, it is often beneficial to have access to information from multiple databases. In order to make this possible in an easy way, the developers of various databases have defined a common API.

Version 1.0 of the OPTIMADE API was released in July 2020 [1]. It offers holistic access to many leading crystal structure databases, namely: AFLOW, COD, TCOD, Materials Cloud, Materials Project, NOMAD, odbx, Open Materials Database (omdb), and OQMD. The API gives researchers easy access to over 10,000,000 results for different materials, providing benchmarking opportunities whilst offering a huge opportunity for screening and machine learning studies.

We are happy to announce the first tutorial about the OPTIMADE API. The tutorial will be focused on the usage of the OPTIMADE API, with a series of hands-on to practice the different queries and to analyze the responses. We will start with an overview of the OPTIMADE API and how it can be used with the different databases. The participants will then have a series of hands-ons to directly try out the OPTIMADE API and its capabilities.

References

[1] https://zenodo.org/record/4195051#.YNr5oy0RrT8; https://arxiv.org/abs/2103.02068

Tentative Schedule (all times are in CEST)

Day 1 (September 7, 2021)

• 10:30-11:00 Welcome and introduction to the OPTIMADE API (by Gian-Marco Rignanese)
• 11:00-11:20 Demonstration of creating an OPTIMADE implementation with optimade-python-tools (by Matthew L. Evans)
• 11:20-11:40 Demonstration of the usage of the OPTIMADE API with NOMAD (by Markus Scheidgen)
• 11:40-12:00 Demonstration of the usage of the OPTIMADE client of the Materials Cloud (by Casper W. Andersen and Simon Adorf)
• 14:00-14:30 Demonstration of the usage of the optimade.science aggregator (by Evgeny Blokhin)
• 14:30-15:00 Demonstration of the usage of the pymatgen OPTIMADE module (by Matthew K. Horton)
• 15:00-18:00 Exercices about the usage of the OPTIMADE API

Day 2 (September 8, 2021)

• 10:00-12:00 Continuation of the exercises + live Q&A session
• 14:00-16:00 Continuation of the exercises + live Q&A session