Organic Photovoltaic (OPV) Database

                                            [
  "019:20"
]
                                        

                                            {
  "fn": "Peter St. John",
  "@type": "vcard:Contact",
  "hasEmail": "mailto:Peter.StJohn@nrel.gov"
}
                                        

                                            true
                                        

                                            [
  {
    "@type": "dcat:Distribution",
    "title": "Test set data for SchNet-like models train on optimized 3D geometry.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-mol_test.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Test set data for SchNet-like models train on optimized 3D geometry."
  },
  {
    "@type": "dcat:Distribution",
    "title": "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.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-mol_test_uff.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "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."
  },
  {
    "@type": "dcat:Distribution",
    "title": "Training set data for SchNet-like models train on optimized 3D geometry.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-mol_train.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Training set data for SchNet-like models train on optimized 3D geometry."
  },
  {
    "@type": "dcat:Distribution",
    "title": "Validation set data for SchNet-like models train on optimized 3D geometry.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-mol_valid.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Validation set data for SchNet-like models train on optimized 3D geometry."
  },
  {
    "@type": "dcat:Distribution",
    "title": "DFT calculations performed with a variety of functiona/basis set combinations.

Format:
The data is stored as a gzipped csv file. The fields are as follows:

mol: a SDF-style string containing the optimized 3D molecule coordinates
ctag: A tag for molecule identification (unused)
basis: the DFT functional / basis set combination
total_energy
optical_lumo
gap
homo
lumo
spectral_overlap
delta_homo
delta_lumo
delta_optical_lumo
homo_extrapolated
lumo_extrapolated
gap_extrapolated
optical_lumo_extrapolated
smile: a canonicalized SMILES string representation of the molecule's 2D geometry",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-opv_db.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "DFT calculations performed with a variety of functiona/basis set combinations.

Format:
The data is stored as a gzipped csv file. The fields are as follows:

mol: a SDF-style string containing the optimized 3D molecule coordinates
ctag: A tag for molecule identification (unused)
basis: the DFT functional / basis set combination
total_energy
optical_lumo
gap
homo
lumo
spectral_overlap
delta_homo
delta_lumo
delta_optical_lumo
homo_extrapolated
lumo_extrapolated
gap_extrapolated
optical_lumo_extrapolated
smile: a canonicalized SMILES string representation of the molecule's 2D geometry"
  },
  {
    "@type": "dcat:Distribution",
    "title": "Test set data for the models considering only unique SMILES strings as molecule inputs.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-smiles_test.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Test set data for the models considering only unique SMILES strings as molecule inputs."
  },
  {
    "@type": "dcat:Distribution",
    "title": "Training set data for the models considering only unique SMILES strings as molecule inputs.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-smiles_train.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Training set data for the models considering only unique SMILES strings as molecule inputs."
  },
  {
    "@type": "dcat:Distribution",
    "title": "Validation set data for the models considering only unique SMILES strings as molecule inputs.",
    "accessURL": "https://data.nrel.gov/system/files/236/1712697052-smiles_valid.csv.gz",
    "mediaType": "application/octet-stream",
    "description": "Validation set data for the models considering only unique SMILES strings as molecule inputs."
  }
]
                                        

                                            [
  "OPV",
  "organic photovoltaic"
]
                                        

                                            [
  "019:008",
  "019:009",
  "019:023"
]
                                        

                                            {
  "name": "National Renewable Energy Laboratory",
  "@type": "org:Organization"
}