Support materials for "Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations"

This dataset contains the all rGO structures obtained from thermal reduction simulations described in the manuscript "Thermal conductivities of monolayer graphene oxide from machine learning molecular dynamics simulations" (to be submitted). Each folder contains a restart.xyz file (in extended XYZ format). The folders are named using the format job_ratio1_ratio2_runindex, where: ratio1: The O/C ratio (Oxygen-to-Carbon). ratio2: The OH/O ratio (Hydroxyl-to-Oxygen). runindex: The index denoting the specific independent simulation generated from the thermal reduction process. For each O/C and OH/O configuration, we performed five independent simulations (indices 1–5).