Datasets:
License:
File size: 996 Bytes
b6b3c51 | 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 | 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
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