Metadata-Version: 2.2
Name: MOFClassifier
Version: 0.0.4
Summary: A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks
Home-page: https://github.com/mtap-research/MOFClassifier
Author: Guobin Zhao
Author-email: sxmzhaogb@gmai.com
License: CC-BY-4.0
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Developers
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.9, <4
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase
Requires-Dist: numpy==1.26.4
Requires-Dist: torch==2.7.0
Requires-Dist: Pymatgen==2024.8.9
Requires-Dist: scikit-learn==1.3.2
Requires-Dist: tqdm==4.67.1
Requires-Dist: pandas==2.2.3
Dynamic: author
Dynamic: author-email
Dynamic: classifier
Dynamic: description
Dynamic: description-content-type
Dynamic: home-page
Dynamic: license
Dynamic: requires-dist
Dynamic: requires-python
Dynamic: summary

## MOFClassifier: A Machine Learning Approach for Validating Computation-Ready Metal-Organic Frameworks
                                                                                                                                          
[![Static Badge](https://img.shields.io/badge/arXiv.2506.14845v1-brightgreen?style=flat)](https://arxiv.org/abs/2506.14845)
[![Requires Python 3.9](https://img.shields.io/badge/Python-3.9-blue.svg?logo=python&logoColor=white)](https://python.org/downloads)
[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.15654431.svg)](https://doi.org/10.5281/zenodo.15654431)
                                                                     
**Developed by:** [Guobin Zhao](https://github.com/sxm13)                                
                                                                                                         
### Installation 
                                     
```sh
pip install MOFClassifier
```

### Examples                                                                                                     
```python
from MOFClassifier import CLscore
cifid, CLscores, CLscore = CLscore.predict(root_cif="./example.cif")
```
-  **root_cif**: the path of your structure
-  **cifid**: the name of structure
-  **CLscores**: the CLscore predicted by 100 models (bags)
-  **CLscore**: the mean CLscore of **CLscores**
                                                                                
### Citation                                          
**Guobin Zhao**, **Pengyu Zhao** and **Yongchul G. Chung**. 2025. **arXiv.2506.14845**.
