chem-react-ot

What problem does it solve?

Produces plausible 3D transition state (TS) structures for chemical reactions when you have reactant and product geometries but do not want to rely on an explicit reaction path guess.

Core Features & Use Cases

• Generative TS prediction: Directly predicts TS geometries from reactant and product structures using React-OT (optimal transport).
• Fast inference: Uses an ODE-based generation approach designed to be much quicker than path-based methods like NEB.
• No path guessing required: Generates TS geometry without needing an initial reaction coordinate or intermediate images.
• Use case: When screening candidate reaction mechanisms or benchmarking reaction-property predictors, quickly obtain a TS structure to feed downstream analysis (e.g., energy estimation or model comparison).

Quick Start

Generate a transition state by running the React-OT script on matching reactant and product structure files into an output directory for results.