A Poly24 Dataset Poly24 is a dataset provided by Density Function Theory and is designed to calculate the enthalpy change in ring-opening polymerization (H

This process involves breaking a cyclic monomer ring and attaching the "opened" monomer to an extensive chain, ultimately forming a polymer chain. The dataset was generated using Molecular Dynamics (MD) simulations of various monomer and polymer models at a consistent level of DFT [6, 9] computations. Leveraging the Polymer Structure Predictor (PSP) package [13], various polymer models were generated from a given cyclic monomer. Each model was obtained by multiplying the monomer with a small integer L, for instance, L = 3, 4, 5, and 6, thereby creating a loop of size L (with larger loops more accurately modeling polymers). For every monomer or polymer model, approximately ten or more maximally diversified configurations were selected as the starting points for the MD simulations based on Density Functional Theory (DFT).