size_categories:100K<n<1M format:parquet modality:tabular modality:text library:datasets library:dask library:mlcroissant library:polars region:us
---
dataset_info:
  features:
  - name: formula
    dtype: string
  - name: n_sites
    dtype: float64
  - name: volume
    dtype: float64
  - name: uncorrected_energy
    dtype: float64
  - name: e_form_per_atom_wbm
    dtype: float64
  - name: e_above_hull_wbm
    dtype: float64
  - name: bandgap_pbe
    dtype: float64
  - name: wyckoff_spglib_initial_structure
    dtype: string
  - name: uncorrected_energy_from_cse
    dtype: float64
  - name: e_correction_per_atom_mp2020
    dtype: float64
  - name: e_correction_per_atom_mp_legacy
    dtype: float64
  - name: e_form_per_atom_uncorrected
    dtype: float64
  - name: e_form_per_atom_mp2020_corrected
    dtype: float64
  - name: e_above_hull_mp2020_corrected_ppd_mp
    dtype: float64
  - name: site_stats_fingerprint_init_final_norm_diff
    dtype: float64
  - name: wyckoff_spglib
    dtype: string
  - name: unique_prototype
    dtype: bool
  - name: formula_from_cse
    dtype: string
  - name: initial_structure
    struct:
    - name: '@class'
      dtype: string
    - name: '@module'
      dtype: string
    - name: charge
      dtype: 'null'
    - name: lattice
      struct:
      - name: a
        dtype: float64
      - name: alpha
        dtype: float64
      - name: b
        dtype: float64
      - name: beta
        dtype: float64
      - name: c
        dtype: float64
      - name: gamma
        dtype: float64
      - name: matrix
        sequence:
          sequence: float64
      - name: volume
        dtype: float64
    - name: sites
      list:
      - name: abc
        sequence: float64
      - name: label
        dtype: string
      - name: species
        list:
        - name: element
          dtype: string
        - name: occu
          dtype: float64
      - name: xyz
        sequence: float64
  - name: id
    dtype: string
  - name: material_id
    dtype: string
  - name: frac_pos
    sequence:
      sequence: float64
  - name: cart_pos
    sequence:
      sequence: float64
  - name: pos
    sequence:
      sequence: float64
  - name: cell
    sequence:
      sequence: float64
  - name: num_atoms
    dtype: int64
  - name: atomic_numbers
    sequence: int64
  - name: composition
    sequence: int64
  splits:
  - name: train
    num_bytes: 725022713
    num_examples: 256963
  download_size: 156478328
  dataset_size: 725022713
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
---
