Unfortunately, this also means that energy conservation is not a sufficient measure for the quality of the potential. This is a good demonstration for the energy conservation obtained by modeling forces as energy derivatives. forcetut/ase_calcs/normal_modes.8z+.pcklДЄs can be seen, the potential and kinetic energies fluctuate, while the total energy (sum of potential and kinetic energy) remains approximately constant. forcetut/ase_calcs/normal_modes.8y+.pckl forcetut/ase_calcs/normal_modes.8x+.pckl forcetut/ase_calcs/normal_modes.7z+.pckl forcetut/ase_calcs/normal_modes.7y+.pckl forcetut/ase_calcs/normal_modes.7x+.pckl

forcetut/ase_calcs/normal_modes.6z+.pckl forcetut/ase_calcs/normal_modes.6y+.pckl forcetut/ase_calcs/normal_modes.6x+.pckl forcetut/ase_calcs/normal_modes.5z+.pckl forcetut/ase_calcs/normal_modes.5y+.pckl forcetut/ase_calcs/normal_modes.5x+.pckl forcetut/ase_calcs/normal_modes.4z+.pckl forcetut/ase_calcs/normal_modes.4y+.pckl forcetut/ase_calcs/normal_modes.4x+.pckl forcetut/ase_calcs/normal_modes.3z+.pckl forcetut/ase_calcs/normal_modes.3y+.pckl forcetut/ase_calcs/normal_modes.3x+.pckl

forcetut/ase_calcs/normal_modes.2z+.pckl forcetut/ase_calcs/normal_modes.2y+.pckl forcetut/ase_calcs/normal_modes.2x+.pckl forcetut/ase_calcs/normal_modes.1z+.pckl forcetut/ase_calcs/normal_modes.1y+.pckl forcetut/ase_calcs/normal_modes.1x+.pckl forcetut/ase_calcs/normal_modes.0z+.pckl forcetut/ase_calcs/normal_modes.0y+.pckl forcetut/ase_calcs/normal_modes.0x+.pckl Since we trained only a reduced model, the accuracy of energies and forces is not optimal and several steps are needed to optimize the geometry.

Load directory of xyz in jmol