README.md

---
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-*
---