More details regarding the theory will be updated on the overleaf link (https://www.overleaf.com/read/gcghnxkvqnms).

Lagrangian path optimization

This code performs the following two tasks:

• Geometry optimization
• Lagrangian path optimization

Geometry optimization

1. You will need an initial molecular geometry
2. Energy and force calculator

Lagrangian path optimization

1. You will need a reactant and a product geometry.
2. Geodesic code will be used to obtain an initial path connecting the reactant and the products.
3. Multiple options are provided to define the Lagrangian that is minimized to obtain the transition state geometry.

• Installation
• Usage
• Contributing
• License

Installation

1. Clone this repository.
2. Install the required dependencies with npm install.
3. Run the project with npm start.

Usage

1. Open the project in your browser.
2. Follow the on-screen instructions to perform a task.

Contributing

This project is not yet open for contributions from the community! Contact kumaranu@lbl.gov for more details.

License

This project is licensed under the MIT License - see the LICENSE.md file for details.

Contributors

• Anup Kumar
• Sam Blau