LAMMPS Molecular Dynamics Dataset: Lattice Thermal Conductivity of Copper via Green–Kubo Equilibrium Molecular Dynamics

This dataset contains LAMMPS simulation outputs for computing the lattice thermal conductivity (κ) of copper using the Green–Kubo equilibrium molecular dynamics (GK-EMD) method. Simulations were performed on a 10×10×10 FCC copper supercell (4,000 atoms) using the EAM potential (Cu_u3.eam), covering 231 temperatures from 100 K to 1250 K in 5 K increments. Each temperature includes an 8 ns NVE production run with a 50 ps HFACF correlation window. The dataset includes raw heat flux autocorrelation (HFACF) files, thermodynamic output files, and a compiled CSV of κ values. This data supports a study on machine learning surrogate models for predicting phonon thermal conductivity of copper.