Datasets:
License:
File size: 1,278 Bytes
a9ed09f | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 | 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
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