oqmd

## Dataset Details

### Dataset Description

Open Quantum Materials Database (OQMD) is a database of DFT-computed thermodynamic and structural properties of materials.
We used a compilation of a prior version of this database.

- **Curated by:**
- **License:** CC-BY 4.0

### Dataset Sources

- [raw data source](https://oqmd.org/)

## 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{yamamoto2019crystal,
title={Crystal graph neural networks for data mining in materials science},
author={Yamamoto, Takenori},
journal={Research Institute for Mathematical and Computational Sciences, LLC},
year={2019}
}
@article{kirklin2015open,
title={The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies},
author={Kirklin, Scott and Saal, James E and Meredig, Bryce and Thompson, Alex and Doak, Jeff W and Aykol, Muratahan and R{\"u}hl, Stephan and Wolverton, Chris},
journal={npj Computational Materials},
volume={1},
number={1},
pages={1--15},
year={2015},
publisher={Nature Publishing Group}
}{spa}
```

## 数据集详情

### 数据集描述
开放量子材料数据库（Open Quantum Materials Database, OQMD）是一个存储通过密度泛函理论（Density Functional Theory, DFT）计算得到的材料热力学与结构性质的数据库。本次研究使用了该数据库早期版本的汇编数据集。

- **数据整理方：**
- **授权协议：** CC-BY 4.0

### 数据集来源
- [原始数据来源](https://oqmd.org/)

## 引用说明
<!-- 若有介绍该数据集的论文或博客文章，请在此处添加其APA与BibTeX引用格式信息。 -->

**BibTeX引用格式：**
bibtex
@article{yamamoto2019crystal,
title={Crystal graph neural networks for data mining in materials science},
author={Yamamoto, Takenori},
journal={Research Institute for Mathematical and Computational Sciences, LLC},
year={2019}
}
@article{kirklin2015open,
title={The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies},
author={Kirklin, Scott and Saal, James E and Meredig, Bryce and Thompson, Alex and Doak, Jeff W and Aykol, Muratahan and R{"u}hl, Stephan and Wolverton, Chris},
journal={npj Computational Materials},
volume={1},
number={1},
pages={1--15},
year={2015},
publisher={Nature Publishing Group}
}{spa}

搜集汇总

背景与挑战

背景概述

Open Quantum Materials Database (OQMD) 是一个基于密度泛函理论(DFT)计算的材料热力学和结构属性数据库。该数据集编译了先前版本的数据，并遵循CC-BY 4.0许可协议。