Datasets:
ArXiv:
License:
File size: 1,347 Bytes
d4402d6 | 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 | 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
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