core_mof_no_topo

## Dataset Details

### Dataset Description

CoRE MOF is a database of "computationally ready" crystal structures of metal-organic frameworks

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

### Dataset Sources

- [original data source](https://huggingface.co/datasets/kjappelbaum/chemnlp-core-mof/tree/main)

## 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{Jablonka_2023,
doi = {10.1021/acscentsci.2c01177},
url = {https://doi.org/10.1021%2Facscentsci.2c01177},
year = 2023,
month = {mar},
publisher = {American Chemical Society ({ACS})},
volume = {9},
number = {4},
pages = {563--581},
author = {Kevin Maik Jablonka and Andrew S. Rosen and Aditi S. Krishnapriyan and Berend Smit},
title = {An Ecosystem for Digital Reticular Chemistry},
journal = {ACS Cent. Sci.}
}
@article{Chung_2014,
doi = {10.1021/cm502594j},
url = {https://doi.org/10.1021%2Fcm502594j},
year = 2014,
month = {oct},
publisher = {American Chemical Society ({ACS})},
volume = {26},
number = {21},
pages = {6185--6192},
author = {Yongchul G. Chung and Jeffrey Camp and Maciej Haranczyk and Benjamin J. Sikora and Wojciech Bury and Vaiva Krungleviciute and Taner Yildirim and Omar K. Farha and David S. Sholl and Randall Q. Snurr},
title = {Computation-Ready, Experimental Metal{\textendash}Organic Frameworks: A Tool To Enable High-Throughput Screening of Nanoporous Crystals},
journal = {Chem. Mater.}
}
@article{Chung_2019,
doi = {10.1021/acs.jced.9b00835},
url = {https://doi.org/10.1021%2Facs.jced.9b00835},
year = 2019,
month = {nov},
publisher = {American Chemical Society ({ACS})},
volume = {64},
number = {12},
pages = {5985--5998},
author = {Yongchul G. Chung and Emmanuel Haldoupis and Benjamin J. Bucior and Maciej Haranczyk and Seulchan Lee and Hongda Zhang and Konstantinos D. Vogiatzis and Marija Milisavljevic and Sanliang Ling and Jeffrey S. Camp and Ben Slater and J. Ilja Siepmann and David S. Sholl and Randall Q. Snurr},
title = {Advances, Updates, and Analytics for the Computation-Ready, Experimental Metal{\textendash}Organic Framework Database: {CoRE} {MOF} 2019},
journal = {J. Chem. Eng. Data}amp$\mathsemicolon$ Engineering Data}
}
```

## 数据集详情
### 数据集描述
CoRE MOF 是一个收录“可直接用于计算”的金属有机框架（metal-organic frameworks, MOF）晶体结构的数据库。
- **整理维护：**
- **许可协议：** CC BY 4.0

### 数据集来源
- [原始数据源](https://huggingface.co/datasets/kjappelbaum/chemnlp-core-mof/tree/main)

## 引用
<!-- 若该数据集有相关介绍论文或博客文章，请在此处填写其APA及BibTeX格式引用信息。 -->
**BibTeX 格式：**
bibtex
@article{Jablonka_2023,
doi = {10.1021/acscentsci.2c01177},
url = {https://doi.org/10.1021%2Facscentsci.2c01177},
year = 2023,
month = {mar},
publisher = {美国化学会（ACS）},
volume = {9},
number = {4},
pages = {563--581},
author = {Kevin Maik Jablonka、Andrew S. Rosen、Aditi S. Krishnapriyan、Berend Smit},
title = {数字网状化学生态系统},
journal = {ACS Cent. Sci.}
}
@article{Chung_2014,
doi = {10.1021/cm502594j},
url = {https://doi.org/10.1021%2Fcm502594j},
year = 2014,
month = {oct},
publisher = {美国化学会（ACS）},
volume = {26},
number = {21},
pages = {6185--6192},
author = {Yongchul G. Chung、Jeffrey Camp、Maciej Haranczyk、Benjamin J. Sikora、Wojciech Bury、Vaiva Krungleviciute、Taner Yildirim、Omar K. Farha、David S. Sholl、Randall Q. Snurr},
title = {可用于计算的实验性金属-有机框架：实现纳米多孔晶体高通量筛选的工具},
journal = {Chem. Mater.}
}
@article{Chung_2019,
doi = {10.1021/acs.jced.9b00835},
url = {https://doi.org/10.1021%2Facs.jced.9b00835},
year = 2019,
month = {nov},
publisher = {美国化学会（ACS）},
volume = {64},
number = {12},
pages = {5985--5998},
author = {Yongchul G. Chung、Emmanuel Haldoupis、Benjamin J. Bucior、Maciej Haranczyk、Seulchan Lee、Hongda Zhang、Konstantinos D. Vogiatzis、Marija Milisavljevic、Sanliang Ling、Jeffrey S. Camp、Ben Slater、J. Ilja Siepmann、David S. Sholl、Randall Q. Snurr},
title = {可用于计算的实验性金属-有机框架数据库的进展、更新与分析：CoRE MOF 2019},
journal = {J. Chem. Eng. Data}
}

搜集汇总

背景与挑战

背景概述

core_mof_no_topo是一个包含‘计算就绪’金属有机框架（MOF）晶体结构的数据集，适用于高通量筛选和多孔晶体研究。数据集采用CC BY 4.0许可，由jablonkagroup维护，并得到多篇学术论文的支持。