Interstitial-Finder

If you are interested in Hydrogen storage materials, this code can help you to find the interstitial sites in the material.

Interstitials App GUI Code

This repository contains the GUI code for the Interstitials App, developed in Python using the Tkinter library. The app is designed to facilitate the identification and analysis of interstitial defects in crystal structures. It provides a user-friendly interface to input structural data and select parameters for defect generation.

Features

• File Input: Users can input structural data files using a simple browse function (VASP format: *.vasp, POSCAR, CONTCAR)
• Dynamic Parameter Selection: Depending on the chosen method (InFiT or Voronoi), relevant parameters can be adjusted (at this moment only Voronoi is supported)
• Progress Tracking: A progress indicator shows the status of the defect generation process.
• Result Display: Upon completion, the results of the defect analysis are displayed.
• Resizable Logo: The app includes a resizable logo for enhanced user experience.

GUI Components

• Input Fields: For specifying the structural data file and inter-element.

• Combobox: For selecting the method of defect generation (InFiT or Voronoi).

• Parameter Adjustment: Fields to adjust parameters specific to the Voronoi method.

• Progress Bar: To keep track of the ongoing process.

• Submit Button: To start the defect generation process.

  Dependencies

  Tkinter PIL (Python Imaging Library) Pymatgen

  Installation

The GUI is intuitively designed for ease of use while maintaining robust functionality for defect analysis. Ensure you have Python (you need 3.8 or above) installed on your machine. Clone the repository and install the required dependencies:

pip install -r requirements.txt
To run the code:
python New.py

It will appear as: