Elements: Si Masses in g/mol (must match order of elements above): 28.0855 Model: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 XYZ file: cluster.xyz Isolated atomic energy for species Si: -5.25334167480469 eV Sum of isolated atomic energies: -21.01336669921876 eV Raw unrelaxed total potential energy: -15.550079 eV Unrelaxed energy with isolated atomic energies subtracted: 5.4632876992187605 eV Raw relaxed total potential energy: -15.550079 eV Relaxed energy with isolated atomic energies subtracted: 5.4632876992187605 eV