steps, energy_exact, energy_amp = anl.calculate_pot_energy_diff( test_traj, amp_test_traj, save_interval=save_interval ) pot_plot = system + "_" + "pot.png" plter.plot_pot_energy_diff(pot_plot, legend, steps, energy_exact, energy_amp) steps, energy_exact, energy_amp = anl.calculate_energy_diff( test_traj, amp_test_traj, save_interval=save_interval ) energy_plot = system + "_" + "energy.png" plter.plot_energy_diff(energy_plot, legend, steps, energy_exact, energy_amp) steps, msd = anl.calculate_msd(test_traj, save_interval=save_interval) steps, amp_msd = anl.calculate_msd(amp_test_traj, save_interval=save_interval) msd_plot = system + "_" + "msd.png" plter.plot_msd(msd_plot, legend, steps, msd, amp_msd) energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error( "calcs/force-trained.amp", test_traj, label="amp", dblabel="amp" ) plter.plot_amp_error( system + "_" + "energy_error.png", system + "_" + "force_error.png", energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff, )