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
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
8 Data Resources
| Name | Size | Type | Resource Description | History |
|---|---|---|---|---|
| mol_test.csv.gz | 5.69 MB | Archive | Test set data for SchNet-like models train on optimized 3D geometry. | |
| mol_test_uff.csv.gz | 9.54 MB | Archive | 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. | |
| mol_train.csv.gz | 114.6 MB | Archive | Training set data for SchNet-like models train on optimized 3D geometry. | |
| mol_valid.csv.gz | 5.72 MB | Archive | Validation set data for SchNet-like models train on optimized 3D geometry. | |
| opv_db.csv.gz | 170.55 MB | Archive | 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 | |
| smiles_test.csv.gz | 400.67 KB | Archive | Test set data for the models considering only unique SMILES strings as molecule inputs. | |
| smiles_train.csv.gz | 5.5 MB | Archive | Training set data for the models considering only unique SMILES strings as molecule inputs. | |
| smiles_valid.csv.gz | 401.08 KB | Archive | Validation set data for the models considering only unique SMILES strings as molecule inputs. |
Keywords
Submitted
• Apr •
09
2024
Computational Science
Cite This Dataset
St. John, Peter. 2024. "Organic Photovoltaic (OPV) Database." NREL Data Catalog. Golden, CO: National Renewable Energy Laboratory. Last updated: April 10, 2024.
About This Dataset
236
Public
04/10/2024
Facilities
Materials & Chemical Science & Technology (MCS)
Funding Organization
NREL Internal (LDRD, BD)
Research Areas
Computational Science
Materials Science
Solar Power
License
View License