`chem-react-ot` — React-OT Transition State Generation

Goal

Generate transition state (TS) structures given reactant and product structures using the React-OT model (Optimal Transport). React-OT is a generative model that predicts TS geometries directly without requiring an initial guess path (like NEB).

Category: chemistry Environment: react-ot-agent

Key Features

Generative TS Prediction: Predicts 3D transition state structures from 3D reactants and products.
Fast Inference: Uses an ODE solver for generation, typically much faster than DFT-based NEB.
No Path Guess Required: Directly generates the TS structure.