metadata/schema.yaml

dataset: DMC
standardized_repo_id: OneScience/DMC
domain: matchem
format:
  - extxyz
splits:
  train:
    path: data/DMC/solvent_xtb_train_200.xyz
    frames: 203
    note_zh: 文件名表示 200 个训练构型，文件内还包含 3 个 isolated atom 构型。
  test:
    path: data/DMC/solvent_xtb_test.xyz
    frames: 1000
sample_schema:
  extxyz_comment_fields:
    - Properties
    - energy_xtb
    - 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。
    molID:
      dtype: int
      shape: [num_atoms]
      optional: true
      description_zh: 分子编号，isolated atom 构型中可能不存在。
    forces_xtb:
      dtype: float
      shape: [num_atoms, 3]
      unit: eV/Angstrom
      description_zh: XTB 计算得到的原子受力。
  config_fields:
    energy_xtb:
      dtype: float
      unit: eV
      description_zh: XTB 计算得到的构型总能量。
model_expected_keys:
  energy_key: energy_xtb
  forces_key: forces_xtb
  train_file: data/DMC/solvent_xtb_train_200.xyz
  test_file: data/DMC/solvent_xtb_test.xyz
elements:
  - H
  - C
  - O