metadata/schema.yaml

dataset: OC20
standardized_repo_id: OneScience/oc20
domain: matchem
format:
  - extxyz
splits:
  train:
    path: data/oc20/s2ef_200k_uncompressed
    pattern: "*.extxyz"
    files:
      - 0.extxyz
      - 1.extxyz
    frames: 10000
    atoms_per_frame: 8-221
  validation:
    path: data/oc20/s2ef_val_id_uncompressed
    pattern: "*.extxyz"
    files:
      - 0.extxyz
      - 1.extxyz
      - 2.extxyz
      - 3.extxyz
    frames: 20000
    atoms_per_frame: 8-223
sample_schema:
  extxyz_comment_fields:
    - Lattice
    - Properties
    - energy
    - free_energy
    - pbc
  properties:
    species:
      dtype: string
      shape: [num_atoms]
      description_zh: 元素符号。
    pos:
      dtype: float
      shape: [num_atoms, 3]
      unit: Angstrom
      description_zh: 原子坐标。
    move_mask:
      dtype: bool
      shape: [num_atoms]
      description_zh: 原子是否可移动。
    tags:
      dtype: int
      shape: [num_atoms]
      description_zh: 原子标签，用于区分吸附质、表面等。
    forces:
      dtype: float
      shape: [num_atoms, 3]
      unit: eV/Angstrom
      description_zh: 原子受力。
  config_fields:
    energy:
      dtype: float
      unit: eV
      description_zh: 构型总能量。
    free_energy:
      dtype: float
      unit: eV
      description_zh: 构型自由能。
model_expected_keys:
  energy_key: energy
  forces_key: forces
elements:
  - Ag
  - Al
  - As
  - Au
  - B
  - Bi
  - C
  - Ca
  - Cd
  - Cl
  - Co
  - Cr
  - Cs
  - Cu
  - Fe
  - Ga
  - Ge
  - H
  - Hf
  - Hg
  - In
  - Ir
  - K
  - Mn
  - Mo
  - N
  - Na
  - Nb
  - Ni
  - O
  - Os
  - P
  - Pb
  - Pd
  - Pt
  - Rb
  - Re
  - Rh
  - Ru
  - S
  - Sb
  - Sc
  - Se
  - Si
  - Sn
  - Sr
  - Ta
  - Tc
  - Te
  - Ti
  - Tl
  - V
  - W
  - Y
  - Zn
  - Zr