Simulation dataset for "Low-Pressure-Driven Large Barocaloric Effects in Wine-Rack Metal–Organic Frameworks"

This repository contains the crystal structures, simulation input scripts, and force-field parameter files used in the manuscript "Low-Pressure-Driven Large Barocaloric Effects in Wine-Rack Metal–Organic Frameworks". The dataset is organized according to the metal node (Al, Ga, and In). Each metal-node directory contains the investigated linker systems together with the files required to reproduce the molecular simulations. Each linker directory includes: • init.chk – initial crystal structure• input.py – simulation input script• pars.txt – force-field parameters• pars_lammps.txt – non-bonded interaction parameters These files are provided to facilitate reproduction of the simulations reported in the manuscript.