optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs

Abstract

Evans et al., (2021). optimade-python-tools: a Python library for serving and consuming materials data via OPTIMADE APIs.

Machine Learning-Accelerated Discovery of A2BC2 Ternary Electrides with Diverse Anionic Electron Densities

“…Finally, 41 stable and 104 metastable A 2 BC 2 structures were confirmed as potential electrides. The relaxed crystal structures and their computed properties have been deposited in the Materials Cloud Archive (available at the DOI: 10.24435/materialscloud:c8-gy), which can be explored at via the web UI and programmatic OPTIMADE API. , …”

Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange

“…for commercial re-use and republishing of data. 37 , available on GitHub at Materials-Consortia/optimade-python-tools. Now in version 1.0, it provides a highly extensible reference server implementation of an OPTIMADE API, with support for different database backends.…”

“…Uses the optimade-python-tools 37 reference implementation and provides a list of extra properties with the _alexandria_ prefix. Prior to this development, the Alexandria database was made available solely as a static archive that users had to download in its entirety to explore, but now the OPTIMADE format supports filtering on both composition and the predicted stability of database entries.…”

“…The Materials Project (MP) 66 makes use of the reference server implementation provided by the optimade-python-tools 37 . Since May 2022, Materials Project has been serving formation energy data via its OPTIMADE API.…”

Screening Mixed-Metal Sn2M(III)Ch2X3 Chalcohalides for Photovoltaic Applications

“…To ascertain which materials in the Sn 2 M­(III)­Ch 2 X 3 space have already been made or are known, we query a variety of materials’ databases. The OPTIMADE python API , provides an easy way to search a selection of databases with a single query. Our search includes the following 16 databases: Automatic FLOW for Materials Discovery (AFLOW), , Alexandria, Computational materials repository (CMR), Crystallography Open Database (COD), , Cambridge Crystallographic Database (CCD), Inorganic Crystal Structure Database (ICSD), – Joint Automated Repository for Various Integrated Simulations (JARVIS), Materials Cloud, – Materials Project, Materials Platform for Data Science (MPDS), Novel Materials Discovery Laboratory (NOMAD), , Open Database of Xtals (odbx), Open Materials Database (omdb), Open Quantum Materials Database (OQMD), Theoretical Crystallography Open Database (TCOD), and 2D Materials Encyclopedia .…”