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,
)
