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POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

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shahabafshar/POSCAR3D

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POSCAR3D

POSCAR3D Visualization

Description

POSCAR3D is an intuitive, user-friendly tool designed to visualize POSCAR files in a realistic 3D environment. Created through a collaboration between myself and my wife, Zeinab Hajalifard, a Ph.D. student at ISU, this tool aims to assist researchers and students in viewing their POSCAR files with actual van der Waals radii of the atoms. This not only enhances the understanding of molecular structures but also adds an element of fun to the visualization process.

Features

  • Realistic 3D Visualization: Renders POSCAR files in 3D, using accurate van der Waals radii for atom representation.
  • Interactive Viewing Experience: Offers functionalities like rotation, zoom, and pan to explore the molecular structure in detail.
  • User-friendly Interface: A simple and clean GUI, making it accessible for users of all experience levels.

Quick Start

  1. Clone the repository: git clone https://github.com/shahabafshar/POSCAR3D
  2. Navigate to the directory: cd POSCAR3D
  3. Install required libraries: pip install -r requirements.txt
  4. Run the application: python main.py

Setup

Ensure you have Python installed. After cloning the repository, install the required dependencies using the following command:

pip install -r requirements.txt

Usage

Execute the application with the command:

python main.py

Use the GUI to load a POSCAR file and interact with the visualization.

Contributions

We welcome contributions, bug reports, and feature requests. If you use POSCAR3D in your research or coding projects, we would appreciate it if you could acknowledge this tool and mention us.

License

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

Acknowledgments

  • Special thanks to Zeinab Hajalifard for her inspiration and contribution to this project.
  • Appreciation to all contributors and users in the scientific and coding community.

About

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

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