---
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)