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 |
|---|---|---|---|
| Test set data for SchNet-like models train on optimized 3D geometry. | Binary | Test set data for SchNet-like models train on optimized 3D geometry. | Open resource |
| 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. | Binary | 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. | Open resource |
| Training set data for SchNet-like models train on optimized 3D geometry. | Binary | Training set data for SchNet-like models train on optimized 3D geometry. | Open resource |
| Validation set data for SchNet-like models train on optimized 3D geometry. | Binary | Validation set data for SchNet-like models train on optimized 3D geometry. | Open resource |
| Test set data for SchNet-like models train on optimized 3D geometry. | Binary | Test set data for SchNet-like models train on optimized 3D geometry. | Open resource |
| 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. | Binary | 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. | Open resource |
| Training set data for SchNet-like models train on optimized 3D geometry. | Binary | Training set data for SchNet-like models train on optimized 3D geometry. | Open resource |
| Validation set data for SchNet-like models train on optimized 3D geometry. | Binary | Validation set data for SchNet-like models train on optimized 3D geometry. | Open resource |