Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
https://github.com/smahala02/atomistic-simulation
This project demonstrates how atomistic simulations are used to predict and analyze the behavior of atoms and molecules, providing detailed tutorials and simulations in a Jupyter Notebook.
https://github.com/smahala02/atomistic-simulation
atomistic-simulation computational-chemistry materials-science molecular-dynamics physics python
Last synced: 6 days ago
JSON representation
This project demonstrates how atomistic simulations are used to predict and analyze the behavior of atoms and molecules, providing detailed tutorials and simulations in a Jupyter Notebook.
- Host: GitHub
- URL: https://github.com/smahala02/atomistic-simulation
- Owner: smahala02
- License: mit
- Created: 2024-09-07T13:35:30.000Z (2 months ago)
- Default Branch: main
- Last Pushed: 2024-09-07T13:36:53.000Z (2 months ago)
- Last Synced: 2024-09-07T15:07:22.703Z (2 months ago)
- Topics: atomistic-simulation, computational-chemistry, materials-science, molecular-dynamics, physics, python
- Language: Jupyter Notebook
- Homepage:
- Size: 159 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
Awesome Lists containing this project
README
# Atomistic Simulation
## Overview
This repository contains a comprehensive tutorial on **Atomistic Simulation**, which focuses on simulating the behavior of atoms and molecules at the microscopic level. Atomistic simulations are powerful tools for predicting material properties and analyzing phenomena in areas such as physics, chemistry, and materials science. The **Jupyter Notebook** in this repository provides theoretical insights and practical examples to help users understand and apply atomistic simulations.
## Contents
1. `Atomistic Simulation.ipynb` – The Jupyter Notebook containing the tutorial and simulation code.
2. `README.md` – This file, providing an overview of the repository and usage instructions.
## Navigation
The following topics are covered in the notebook:
- **Introduction to Atomistic Simulation**: Basic principles and applications.
- **Molecular Dynamics**: Simulating atom movement using classical mechanics.
- **Potential Energy Calculations**: Explanation of energy potentials used in atomistic models.
- **Example Simulations**: Practical examples showcasing how atomistic simulations are applied to real-world problems.
- **Visualization of Atomic Structures**: Use of plots and graphs to represent atomic-level simulations.
## Usage
### Prerequisites
You need to have the following tools installed to use this repository:
- [Python](https://www.python.org/downloads/)
- [Jupyter Notebook](https://jupyter.org/install)
- Python libraries: `numpy`, `matplotlib`, `scipy`, and any other necessary libraries specified in the notebook.
### Installation Steps
1. Clone the repository to your local machine:
```bash
git clone https://github.com/smahala02/Atomistic-Simulation.git
```
2. Navigate to the project directory:
```bash
cd Atomistic-Simulation
```
3. Open the Jupyter Notebook:
```bash
jupyter notebook "Atomistic Simulation.ipynb"
```
4. Follow the instructions in the notebook to run the simulation and visualize the results.
## License
This project is licensed under the MIT License. See the `LICENSE` file for details on permissions and usage.
## Contributing
We welcome contributions to improve this project! If you would like to contribute, please follow these steps:
1. Fork this repository.
2. Create a new branch (`git checkout -b feature-branch`).
3. Make your changes and commit them (`git commit -m 'Add new feature'`).
4. Push to the branch (`git push origin feature-branch`).
5. Open a pull request, and we’ll review it.
Please open issues for any bugs or feature requests.
## Author
- [smahala02](https://github.com/smahala02)