metadata/schema.yaml

dataset: water
standardized_repo_id: OneScience/water
domain: matchem
format:
  - extxyz
splits:
  full:
    path: data/water/dataset_1593.xyz
    frames: 1593
    atoms_per_frame: 192
  train:
    path: data/water/water_train.xyz
    frames: 1393
    atoms_per_frame: 192
    derived_from: data/water/dataset_1593.xyz
    derivation: frames[0:1393]
  test:
    path: data/water/water_test.xyz
    frames: 200
    atoms_per_frame: 192
    derived_from: data/water/dataset_1593.xyz
    derivation: frames[1393:1593]
sample_schema:
  extxyz_comment_fields:
    - TotEnergy
    - cutoff
    - nneightol
    - pbc
    - Lattice
    - Properties
  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。
    force:
      dtype: float
      shape: [num_atoms, 3]
      unit: eV/Angstrom
      description_zh: 原子受力。
    Z:
      dtype: int
      shape: [num_atoms]
      description_zh: 原子序数。
  config_fields:
    TotEnergy:
      dtype: float
      unit: eV
      description_zh: 构型总能量。
model_expected_keys:
  energy_key: TotEnergy
  forces_key: force
  train_file: data/water/water_train.xyz
  test_file: data/water/water_test.xyz
elements:
  - H
  - O