metadata/schema.yaml

dataset: nanotube
standardized_repo_id: OneScience/nanotube
domain: matchem
format:
  - extxyz
splits:
  train:
    path: data/nanotube/nanotube_large.xyz
    frames: 4000
    atoms_per_frame: 370
  test:
    path: data/nanotube/nanotube_test.xyz
    frames: 1032
    atoms_per_frame: 370
sample_schema:
  extxyz_comment_fields:
    - Properties
    - 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。
    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。
model_expected_keys:
  energy_key: Energy
  forces_key: forces
  train_file: data/nanotube/nanotube_large.xyz
  test_file: data/nanotube/nanotube_test.xyz
elements:
  - C
  - H