|
--- |
|
dataset_info: |
|
features: |
|
- name: numbers |
|
sequence: int64 |
|
- name: positions |
|
sequence: |
|
sequence: float32 |
|
- name: forces |
|
sequence: |
|
sequence: float32 |
|
- name: cell |
|
dtype: |
|
array2_d: |
|
shape: |
|
- 3 |
|
- 3 |
|
dtype: float32 |
|
- name: pbc |
|
sequence: bool |
|
- name: energy |
|
dtype: float32 |
|
- name: stress |
|
dtype: |
|
array2_d: |
|
shape: |
|
- 3 |
|
- 3 |
|
dtype: float32 |
|
- name: e_per_atom_relaxed |
|
dtype: float32 |
|
- name: mp_id |
|
dtype: string |
|
- name: energy_per_atom |
|
dtype: float32 |
|
- name: ef_per_atom_relaxed |
|
dtype: float32 |
|
- name: corrected_total_energy |
|
dtype: float32 |
|
- name: ef_per_atom |
|
dtype: float32 |
|
- name: task_id |
|
dtype: string |
|
- name: calc_id |
|
dtype: int64 |
|
- name: ionic_step |
|
dtype: int64 |
|
- name: filename |
|
dtype: string |
|
- name: extxyz_id |
|
dtype: int64 |
|
- name: num_atoms |
|
dtype: int64 |
|
- name: corrected_total_energy_relaxed |
|
dtype: float64 |
|
- name: energy_referenced |
|
dtype: float64 |
|
- name: corrected_total_energy_referenced |
|
dtype: float64 |
|
- name: corrected_total_energy_relaxed_referenced |
|
dtype: float64 |
|
- name: composition |
|
sequence: int64 |
|
splits: |
|
- name: train |
|
num_bytes: 3837553760 |
|
num_examples: 1559916 |
|
- name: val |
|
num_bytes: 25188392 |
|
num_examples: 10206 |
|
- name: test |
|
num_bytes: 25133402 |
|
num_examples: 10273 |
|
download_size: 1748143154 |
|
dataset_size: 3887875554 |
|
configs: |
|
- config_name: default |
|
data_files: |
|
- split: train |
|
path: data/train-* |
|
- split: val |
|
path: data/val-* |
|
- split: test |
|
path: data/test-* |
|
--- |
|
|
