QMolE is a program for calculating molecular energy using quantum computing. This project aims to provide users with a tool to compute the fundamental energy of simple molecules using advanced quantum techniques.
- Chemical element selection: Users can choose chemical elements from a preconfigured list of simple elements.
- Fundamental energy calculation: The program performs quantum calculations to estimate the fundamental energy of the selected molecule.
- Molecular structure visualization: A graphical representation of the molecular structure is * displayed to aid understanding.
- Calculation of molecular properties: In addition to fundamental energy, the program can also calculate other molecular properties such as polarizability, dipole moment, etc.
- Result management: Calculation results can be saved and managed for future reference.
- Clone this GitHub repository to your local machine.
- Ensure that you have the required software dependencies for quantum computing (e.g., Qiskit, Cirq, etc.).
- Run the main program main.py to launch the application.
- Run the program and follow the on-screen instructions.
- Select the chemical elements to construct the molecule of interest.
- The program will perform quantum calculations to estimate the fundamental energy and display the results.
Here are some examples of common use cases:
- Calculating the energy of the water molecule (H2O).
- Estimating the energy of the carbon dioxide molecule (CO2).
- Calculating the polarizability of the methane molecule (CH4).
Contributions to this project are welcome! If you'd like to improve or add features, please open a pull request. Any contribution is appreciated.
This project is licensed under the MIT License. Please see the LICENSE file for more information.