metadata/schema.yaml

dataset: ANI-1x
standardized_repo_id: OneScience/ani1x
domain: matchem
format:
  - hdf5
  - extxyz
splits:
  train:
    path: data/ani1x/ANI1x_cc_DFT_rc5_train
    pattern: "*.h5"
    shards: 8
  validation:
    path: data/ani1x/ANI1x_cc_DFT_rc5_val
    pattern: "*.h5"
    shards: 8
  test:
    path: data/ani1x/ANI1x_cc_DFT_rc5_test
    pattern: "*.h5"
    shards: 8
sample_schema:
  hdf5_layout: config_batch_*/config_*
  fields:
    atomic_numbers:
      dtype: int64
      shape: [num_atoms]
      description_zh: 原子序数
    positions:
      dtype: float64
      shape: [num_atoms, 3]
      unit: Angstrom
      description_zh: 原子坐标
    cell:
      dtype: float64
      shape: [3, 3]
      description_zh: 周期盒矩阵
    pbc:
      dtype: bool
      shape: [3]
      description_zh: 周期边界条件
    properties/energy:
      dtype: float64
      shape: []
      unit: eV
      description_zh: 构型总能量
    properties/forces:
      dtype: float64
      shape: [num_atoms, 3]
      unit: eV/Angstrom
      description_zh: 原子受力
statistics:
  path: data/ani1x/ANI1x_cc_DFT_rc5_statistics.json
  fields:
    - atomic_energies
    - avg_num_neighbors
    - mean
    - std
    - atomic_numbers
    - r_max
elements:
  - H
  - C
  - N
  - O