qm9

## Dataset Details

### Dataset Description

QM9 is a comprehensive dataset that provides geometric, energetic,
electronic and thermodynamic properties for a subset of GDB-17
database, comprising 134 thousand stable organic molecules with up
to 9 heavy atoms. All molecules are modeled using density
functional theory (B3LYP/6-31G(2df,p) based DFT).

- **Curated by:**
- **License:** CC0 1.0

### Dataset Sources

- [original data source](https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904)
- [parsed dataset in csv format](https://huggingface.co/datasets/n0w0f/qm9-csv/blob/main/qm9_dataset.csv)

## Citation

<!-- If there is a paper or blog post introducing the dataset, the APA and Bibtex information for that should go in this section. -->

**BibTeX:**

```bibtex
@article{ramakrishnan2014quantum,
title={Quantum chemistry structures and properties of 134 kilo molecules},
author={Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and Von Lilienfeld, O Anatole},
journal={Scientific data},
volume={1},
number={1},
pages={1--7},
year={2014},
publisher={Nature Publishing Group}}
@article{ruddigkeit2012enumeration,
title={Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17},
author={Ruddigkeit, Lars and Van Deursen, Ruud and Blum, Lorenz C and Reymond, Jean-Louis},
journal={Journal of chemical information and modeling},
volume={52},
number={11},
pages={2864--2875},
year={2012},
publisher={ACS Publications}}
```

### 数据集详情
#### 数据集概述
QM9是一款完备数据集，针对GDB-17数据库的子集提供几何、能量、电子与热力学性质，涵盖13.4万个含至多9个重原子的稳定有机分子。所有分子均基于密度泛函理论（Density Functional Theory，DFT），采用B3LYP/6-31G(2df,p)方法进行建模。
- **整理方：**
- **许可协议：** CC0 1.0

#### 数据集来源
- [原始数据源](https://figshare.com/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904)
- [CSV格式解析数据集](https://huggingface.co/datasets/n0w0f/qm9-csv/blob/main/qm9_dataset.csv)

#### 引用信息
<!-- 若该数据集存在对应的介绍论文或博客文章，需在此处附上APA及BibTeX格式的引用信息。 -->
**BibTeX格式引用：**
bibtex
@article{ramakrishnan2014quantum,
title={Quantum chemistry structures and properties of 134 kilo molecules},
author={Ramakrishnan, Raghunathan and Dral, Pavlo O and Rupp, Matthias and Von Lilienfeld, O Anatole},
journal={Scientific data},
volume={1},
number={1},
pages={1--7},
year={2014},
publisher={Nature Publishing Group}}
@article{ruddigkeit2012enumeration,
title={Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17},
author={Ruddigkeit, Lars and Van Deursen, Ruud and Blum, Lorenz C and Reymond, Jean-Louis},
journal={Journal of chemical information and modeling},
volume={52},
number={11},
pages={2864--2875},
year={2012},
publisher={ACS Publications}}

搜集汇总

背景与挑战

背景概述

QM9数据集包含来自GDB-17数据库的134,000个稳定有机分子，每个分子最多有9个重原子，提供了几何、能量、电子和热力学等多方面性质。所有分子数据均基于B3LYP/6-31G(2df,p)的密度泛函理论计算得到，确保了计算的一致性和准确性。数据集采用CC0 1.0许可证，便于学术和商业使用。