| dataset_info: | |
| features: | |
| - name: id | |
| dtype: string | |
| - name: smiles | |
| dtype: string | |
| - name: xyz | |
| dtype: string | |
| - name: mol2000 | |
| dtype: string | |
| - name: mol3000 | |
| dtype: string | |
| - name: charge | |
| dtype: int64 | |
| - name: dft_energy | |
| dtype: float64 | |
| - name: xtb1_energy | |
| dtype: float64 | |
| splits: | |
| - name: train | |
| num_bytes: 6436401032 | |
| num_examples: 1053275 | |
| download_size: 2534938845 | |
| dataset_size: 6436401032 | |
| configs: | |
| - config_name: default | |
| data_files: | |
| - split: train | |
| path: data/train-* | |
| # Dataset Card for "chemnlp-orbnet-denali" | |
| [More Information needed](https://github.com/huggingface/datasets/blob/main/CONTRIBUTING.md#how-to-contribute-to-the-dataset-cards) |