Organic Photovoltaic (OPV) Database

Metadata Updated: March 21, 2026

A database of quantum mechanical calculations on organic photovoltaic candidate molecules. Related Publications: Peter C. St. John, Caleb Phillips, Travis W. Kemper, A. Nolan Wilson, Michael F. Crowley, Mark R. Nimlos, Ross E. Larsen. (2018) Message-passing neural networks for high-throughput polymer screening arXiv:1807.10363

Access & Use Information

Public: This dataset is intended for public access and use. License: Creative Commons Attribution

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Test set data for SchNet-like models train on...BIN
Test set data for SchNet-like models train on optimized 3D geometry.

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Test set data for SchNet-like models, but with...BIN
Test set data for SchNet-like models, but with the 3D geometry generated via...

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Training set data for SchNet-like models train...BIN
Training set data for SchNet-like models train on optimized 3D geometry.

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Validation set data for SchNet-like models...BIN
Validation set data for SchNet-like models train on optimized 3D geometry.

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DFT calculations performed with a variety of...BIN
DFT calculations performed with a variety of functiona/basis set...

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Test set data for the models considering only...BIN
Test set data for the models considering only unique SMILES strings as...

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Training set data for the models considering...BIN
Training set data for the models considering only unique SMILES strings as...

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Validation set data for the models considering...BIN
Validation set data for the models considering only unique SMILES strings as...

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Dates

Metadata Created Date	January 12, 2025
Metadata Updated Date	March 21, 2026

Metadata Source

Data.json Data.json Metadata
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Harvested from OpenEI data.json

Additional Metadata

Resource Type	Dataset
Metadata Created Date	January 12, 2025
Metadata Updated Date	March 21, 2026
Publisher	National Renewable Energy Laboratory
Maintainer	Peter St. John
Identifier	https://data.openei.org/submissions/8285
Data First Published	2024-04-10T17:18:04Z
Data Last Modified	2026-03-12T18:10:31Z
Public Access Level	public
Bureau Code	019:20
Metadata Context	https://openei.org/data.json
Metadata Catalog ID	https://openei.org/data.json
Schema Version	https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby	https://project-open-data.cio.gov/v1.1/schema/catalog.json
Data Quality	True
Harvest Object Id	178ea37e-e814-4dc7-a347-416a1adc0605
Harvest Source Id	7cbf9085-0290-4e9f-bec1-91653baeddfd
Harvest Source Title	OpenEI data.json
Homepage URL	https://data.nlr.gov/submissions/236
License	https://creativecommons.org/licenses/by/4.0/
Program Code	019:023, 019:009, 019:008
Projectnumber
Projecttitle
Source Datajson Identifier	True
Source Hash	22bd186262f5e8e9e6a827b7f65c6cab1f22830eb1275833304b9ccaeac988a4
Source Schema Version	1.1

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