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Abstract The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specification, v1.0, which is already supported by many leading databases and several software packages. We illustrate the advantages of the OPTIMADE API through worked examples on each of the public materials databases that support the full API specification.
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Extracting recalcitrant redox data on fluorophores to pair with optical data for predicting small-molecule, ionic isolation lattices
We used a semimanual approach to mine optical data from the literature using expert annotations. We identify 47 dye candidates for emissive SMILES materials. This workflow has promise for the design of other materials.
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- Award ID(s):
- 2118423
- PAR ID:
- 10579741
- Publisher / Repository:
- Royal Society of Chemistry
- Date Published:
- Journal Name:
- Digital Discovery
- Volume:
- 3
- Issue:
- 10
- ISSN:
- 2635-098X
- Page Range / eLocation ID:
- 2105 to 2117
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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- Free Publicly Accessible Full Text
-
Accepted Manuscript1.0
- Journal Article:
- https://doi.org/10.1039/D4DD00137K
