metadata
dataset_info:
features:
- name: material_id
dtype: string
- name: formula
dtype: string
- name: formula_refined
dtype: string
- name: spacegroup
dtype: string
- name: spacegroup_number
dtype: float64
- name: energy_above_hull
dtype: float64
- name: TS_dft
dtype: string
- name: wavelength_nm
dtype: float64
- name: n_xx
dtype: float64
- name: n_yy
dtype: float64
- name: n_zz
dtype: float64
- name: delta_n_xx_yy
dtype: float64
- name: delta_n_yy_zz
dtype: float64
- name: delta_n_xx_zz
dtype: float64
- name: dn_dft
dtype: float64
- name: relaxation_energy_dft
dtype: float64
- name: k_xx
dtype: float64
- name: k_yy
dtype: float64
- name: k_zz
dtype: float64
- name: relaxation_energy_mattersim
dtype: float64
- name: norm_rmsd_dft_mattersim
dtype: float64
- name: structure_dft
dtype: string
- name: structure_mattersim
dtype: string
- name: k_diag_avg_dft
dtype: float64
- name: max_k_dft
dtype: float64
- name: embedding
list: float64
- name: embedding_dft
list: float64
- name: cluster_id
dtype: int64
- name: cluster_id_dft
dtype: int64
- name: mace_dn
dtype: float64
- name: mace_k_diag_avg
dtype: float64
- name: mace_dn_dft
dtype: float64
- name: mace_k_diag_avg_dft
dtype: float64
- name: source
dtype: string
- name: model
dtype: string
splits:
- name: train
num_bytes: 96508355
num_examples: 10722
download_size: 72360657
dataset_size: 96508355
configs:
- config_name: default
data_files:
- split: train
path: data/train-*