Data and neural network potential for "Microhydration Drives a Switch from Inhibition to Acceleration in 3-Methylcatechol Ozonolysis"

This repository contains the trained neural network potential, simulation input files, analysis scripts, and underlying numerical data supporting the study “Microhydration Drives a Switch from Inhibition to Acceleration in 3-Methylcatechol Ozonolysis”. The deposited files support the molecular dynamics simulations, hydration-dependent configurational analysis, free-energy calculations, and kinetic analysis reported in the manuscript.