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: -20.457564 eV
Unrelaxed energy with isolated atomic energies subtracted: -9.956859046368852 eV 


Raw relaxed total potential energy: -23.424921 eV
Relaxed energy with isolated atomic energies subtracted: -12.924216046368851 eV