---
title: qm9
canonical_url: "https://www.modelscope.cn/datasets/jablonkagroup/qm9"
md_url: "https://www.modelscope.cn/datasets/jablonkagroup/qm9.md"
repository: jablonkagroup/qm9
last_updated: 2025-05-27
license: "Apache License 2.0"
storage_size: "189 MB"
downloads: 1482
stars: 0
---

# qm9

> qm9 - jablonkagroup 在 ModelScope 开源的数据集。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…

jablonkagroup/qm9 是 ModelScope 魔搭社区上的数据集，存储大小 189 MB，采用 Apache License 2.0 许可。

- **Repository**: jablonkagroup/qm9
- **License**: Apache License 2.0
- **Storage size**: 189 MB
- **Downloads**: 1482
- **Stars**: 0
- **Last updated**: 2025-05-27

Source: https://www.modelscope.cn/datasets/jablonkagroup/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}}
```