Data supporting Partially-Adiabatic Elevated-Temperature Centroid Molecular Dynamics paper

This repository contains all datasets supporting the publication: Jorge Castro, George Trenins, Venkat Kapil, and Mariana Rossi, Vibrational Spectra of Materials and Molecules from Partially-AdiabaticElevated-Temperature Centroid Molecular Dynamics submitted to The Journal of Chemical Physics (2025) The dataset includes: Exemplary PA–Te–CMD trajectories for all systems studied in the paper — carbonic acid fluoride (CAF), methylammonium lead iodide (MAPI), and liquid water — at all evaluated temperatures. Training data for MACE potentials used in the simulations of MAPI and CAF. Training data for the centroid potential of mean force (PMF) used in Te–PIGS simulations of CAF, MAPI, and liquid water. All simulations were performed using i-PI. The ab initio data was generated using FHI-aims, and all potentials were trained and validated within the workflows described in the accompanying GitHub repository.