metadata
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-*