README.md

---
dataset_info:
  features:
  - name: publication
    dtype: string
  - name: reaction_energy
    dtype: float64
  - name: other_structure
    sequence: 'null'
  - name: other_structure_energy
    sequence: 'null'
  - name: reactant_slab
    list:
    - name: cartesian_site_positions
      sequence:
        sequence: float64
    - name: chemical_formula_anonymous
      dtype: string
    - name: chemical_formula_descriptive
      dtype: string
    - name: chemical_formula_reduced
      dtype: string
    - name: dimension_types
      sequence: int64
    - name: elements
      sequence: string
    - name: elements_ratios
      sequence: float64
    - name: immutable_id
      dtype: string
    - name: lattice_vectors
      sequence:
        sequence: float64
    - name: nelements
      dtype: int64
    - name: nperiodic_dimensions
      dtype: int64
    - name: nsites
      dtype: int64
    - name: species
      list:
      - name: attached
        dtype: 'null'
      - name: chemical_symbols
        sequence: string
      - name: concentration
        sequence: int64
      - name: mass
        dtype: 'null'
      - name: name
        dtype: string
      - name: nattached
        dtype: 'null'
      - name: original_name
        dtype: 'null'
    - name: species_at_sites
      sequence: string
    - name: system_name
      dtype: string
  - name: reactant_slab_energy
    sequence: float64
  - name: product_slab
    sequence: 'null'
  - name: product_slab_energy
    sequence: 'null'
  - name: reactant_molecule
    list:
    - name: cartesian_site_positions
      sequence:
        sequence: float64
    - name: chemical_formula_anonymous
      dtype: string
    - name: chemical_formula_descriptive
      dtype: string
    - name: chemical_formula_reduced
      dtype: string
    - name: dimension_types
      sequence: int64
    - name: elements
      sequence: string
    - name: elements_ratios
      sequence: float64
    - name: immutable_id
      dtype: string
    - name: lattice_vectors
      sequence:
        sequence: float64
    - name: nelements
      dtype: int64
    - name: nperiodic_dimensions
      dtype: int64
    - name: nsites
      dtype: int64
    - name: species
      list:
      - name: attached
        dtype: 'null'
      - name: chemical_symbols
        sequence: string
      - name: concentration
        sequence: int64
      - name: mass
        dtype: 'null'
      - name: name
        dtype: string
      - name: nattached
        dtype: 'null'
      - name: original_name
        dtype: 'null'
    - name: species_at_sites
      sequence: string
    - name: system_name
      dtype: string
  - name: reactant_molecule_energy
    sequence: float64
  - name: product_molecule
    sequence: 'null'
  - name: product_molecule_energy
    sequence: 'null'
  - name: reactant_adslab
    sequence: 'null'
  - name: reactant_adslab_energy
    sequence: 'null'
  - name: product_adslab
    list:
    - name: cartesian_site_positions
      sequence:
        sequence: float64
    - name: chemical_formula_anonymous
      dtype: string
    - name: chemical_formula_descriptive
      dtype: string
    - name: chemical_formula_reduced
      dtype: string
    - name: dimension_types
      sequence: int64
    - name: elements
      sequence: string
    - name: elements_ratios
      sequence: float64
    - name: immutable_id
      dtype: string
    - name: lattice_vectors
      sequence:
        sequence: float64
    - name: nelements
      dtype: int64
    - name: nperiodic_dimensions
      dtype: int64
    - name: nsites
      dtype: int64
    - name: species
      list:
      - name: attached
        dtype: 'null'
      - name: chemical_symbols
        sequence: string
      - name: concentration
        sequence: int64
      - name: mass
        dtype: 'null'
      - name: name
        dtype: string
      - name: nattached
        dtype: 'null'
      - name: original_name
        dtype: 'null'
    - name: species_at_sites
      sequence: string
    - name: system_name
      dtype: string
  - name: product_adslab_energy
    sequence: 'null'
  - name: reactant_other
    sequence: 'null'
  - name: reactant_other_energy
    sequence: 'null'
  - name: product_other
    sequence: 'null'
  - name: product_other_energy
    sequence: 'null'
  - name: equation
    dtype: string
  - name: miller_index
    sequence: int64
  - name: sites
    struct:
    - name: shift
      dtype: float64
    - name: sites_coords
      sequence:
        sequence: float64
    - name: top
      dtype: bool
  splits:
  - name: train
    num_bytes: 3625515346
    num_examples: 670182
  download_size: 1862795893
  dataset_size: 3625515346
configs:
- config_name: default
  data_files:
  - split: train
    path: data/train-*
---

![Slab element composition for oc20](https://cdn-uploads.huggingface.co/production/uploads/674ec27dd29ff964fd08b20f/4FvWvaMbUvN69VGG_EmaN.png)
![oc20 adsorbate distribution](https://cdn-uploads.huggingface.co/production/uploads/674ec27dd29ff964fd08b20f/_iRLx0ODKyYcsRdzfuKwe.png)