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: -26.26670837402345 eV

Raw unrelaxed total potential energy: -20.798107 eV
Unrelaxed energy with isolated atomic energies subtracted: 5.46860137402345 eV 


Raw relaxed total potential energy: -21.672449 eV
Relaxed energy with isolated atomic energies subtracted: 4.594259374023451 eV