More details regarding the theory will be updated on the overleaf link (https://www.overleaf.com/read/gcghnxkvqnms).
This code performs the following two tasks:
- You will need an initial molecular geometry
- Energy and force calculator
- You will need a reactant and a product geometry.
- Geodesic code will be used to obtain an initial path connecting the reactant and the products.
- Multiple options are provided to define the Lagrangian that is minimized to obtain the transition state geometry.
- Clone this repository.
- Install the required dependencies with
npm install. - Run the project with
npm start.
- Open the project in your browser.
- Follow the on-screen instructions to perform a task.
This project is not yet open for contributions from the community! Contact kumaranu@lbl.gov for more details.
This project is licensed under the MIT License - see the LICENSE.md file for details.
- Anup Kumar
- Sam Blau