Elements: Si
Masses in g/mol (must match order of elements above): 28.0855
Model: TorchML_NequIP_GuptaTadmorMartiniani_2024_Si__MO_196181738937_000
XYZ file: cluster.xyz

Isolated atomic energy for species Si: -2.10014099072623 eV

Sum of isolated atomic energies: -10.50070495363115 eV

Raw unrelaxed total potential energy: -18.333968 eV
Unrelaxed energy with isolated atomic energies subtracted: -7.833263046368849 eV 


Raw relaxed total potential energy: -23.415457 eV
Relaxed energy with isolated atomic energies subtracted: -12.91475204636885 eV