metadata
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-*