Cube Suite is a powerful web app for processing and manipulating cube files used to visualize electronic densities and orbitals in computational chemistry. 🔬⚛️
With Cube Suite, you can: ✨ Calculate planar averaged and integrated densities ⚡ Perform arithmetic operations (add, subtract, multiply) on cube files 🔄 Raise cube files to a power 🔺 Translate cube files ∫ Integrate cube files
The app is powered by the amazing Cube Toolz Python library under the hood, which does all the heavy lifting computations. The cube files can also be visualized using the awesome py3dmol! 🤩
You can access the Cube Suite web app at https://cubesuite.streamlit.app/.
- Add, Subtract, or Multiply Cube Files: Perform arithmetic operations on cube files.
- Raise Cube File to a Power: Raise the values in a cube file to a specified power.
- Translate Cube File: Translate a cube file along the given vector.
- Calculate Planar Average: Calculate the planar averaged density from a cube file.
- Integrate Cube File: Integrate the values in a cube file.
- Visualize Cube Files: Visualize cube files using py3dmol, a powerful 3D molecular viewer.
Contributions to Cube Suite are welcome! If you find any issues or have suggestions for improvements, please open an issue or submit a pull request on the GitHub repository.
The app was originally created by me (https://github.com/manassharma07/) but now also contains contributions from https://github.com/Lexachoc.
Cube Suite was created by Manas Sharma, a computational material scientist with a passion for developing tools and methods to streamline computational chemistry workflows. You can find out more about the developer at https://manas.bragitoff.com.
- Cube Toolz for providing the core functionality for cube file manipulation.
- py3dmol for the powerful 3D molecular visualization capabilities.
- Streamlit for enabling the creation of this interactive web app.
Cube Suite is released under the MIT License.