The uncharged test data was obtained from multiple DFT-MD simulations (at T = 1000 K) of u24C structures that were first randomly perturbed and their hydroxyl groups randomly rotated. The charged test data was obtained from two independent DFT-MD simulations of c24C at T = 800 K and T = 1000 K. Each of these sets of test data contained 4000 snapshots.