Lithium Cobalt Oxide (LiCoO2) Structure Prediction

Predicting different chemical structures of Lithium Cobalt Oxide from d-spacing or lattice spacing values from other variations of LiCoO2.

Project Overview

This project aims to find the different structures of LiCoO2 using various d-spacing values to determine the optimal structure for a particular type of battery based on specific needs.

Table of Contents

• Installation
• Usage
• Features
• Contributing
• License
• Contact

Installation

To get started with this project, follow these steps:

1. Clone the repository:

   git clone https://github.com/Anjan14/LiCoO2-Structure-Prediction.git
   cd LiCoO2-Structure-Prediction

2. Create a virtual environment:

   python3 -m venv venv
   source venv/bin/activate  # On Windows use `venv\Scripts\activate`

3. Install the required dependencies:

   pip install -r requirements.txt

Usage

To use this project, follow these steps:

1. Ensure you have the necessary input data (d-spacing values).

2. Run the prediction script:

   python predict_structure.py --input data/input.csv --output results/output.csv

3. View the results in the results directory.

Features

• Predict different chemical structures of LiCoO2.
• Analyze d-spacing values to find optimal structures.
• Generate visualizations and animations of predicted structures.

Contributing

Contributions are welcome! Please follow these steps to contribute:

1. Fork the repository.
2. Create a new branch (git checkout -b feature/YourFeature).
3. Commit your changes (git commit -m 'Add some feature').
4. Push to the branch (git push origin feature/YourFeature).
5. Open a pull request.

License

This project is licensed under the MIT License. See the LICENSE file for details.

Contact

For any questions or suggestions, please contact:

• Name: Anjan14
• Email: [email protected]
• GitHub: Anjan14