File size: 1,252 Bytes
11b17a3 | 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 | 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
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