Organic Photovoltaic (OPV) Database

Description

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

Resources

Name Format Description Link
5 Training set data for SchNet-like models train on optimized 3D geometry. https://data.nrel.gov/system/files/236/1712697052-mol_train.csv.gz
5 Validation set data for SchNet-like models train on optimized 3D geometry. https://data.nrel.gov/system/files/236/1712697052-mol_valid.csv.gz
5 Test set data for SchNet-like models train on optimized 3D geometry. https://data.nrel.gov/system/files/236/1712697052-mol_test.csv.gz
5 Test set data for SchNet-like models, but with the 3D geometry generated via DFT replaced by an approximate 3D structure optimized from the SMILES string using UFF as implemented in rdkit. https://data.nrel.gov/system/files/236/1712697052-mol_test_uff.csv.gz
5 Test set data for SchNet-like models train on optimized 3D geometry. https://data.nlr.gov/system/files/236/1712697052-mol_test.csv.gz
5 Test set data for SchNet-like models, but with the 3D geometry generated via DFT replaced by an approximate 3D structure optimized from the SMILES string using UFF as implemented in rdkit. https://data.nlr.gov/system/files/236/1712697052-mol_test_uff.csv.gz
5 Training set data for SchNet-like models train on optimized 3D geometry. https://data.nlr.gov/system/files/236/1712697052-mol_train.csv.gz
5 Validation set data for SchNet-like models train on optimized 3D geometry. https://data.nlr.gov/system/files/236/1712697052-mol_valid.csv.gz

Tags

  • opv
  • organic-photovoltaic

Topics

Categories