calc = trn.create_calc(label=label, dblabel=dblabel)
ann = Annealer(
calc=calc, images=train_traj, Tmax=20, Tmin=1, steps=2000, train_forces=True
)
force_amp_name = trn.train_calc(calc, train_traj)
label = calc.label
dblabel = label + "-test"
energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error(
energy_amp_name, images=test_traj, label=label, dblabel=dblabel
)
plter.plot_amp_error(
energy_noforcetrain,
force_noforcetrain,
energy_rmse,
force_rmse,
energy_exact,
energy_diff,
force_exact,
force_diff,
)
label = calc.label
dblabel = label + "-test"
energy_rmse, force_rmse, energy_exact, energy_diff, force_exact, force_diff = calculate_error(
force_amp_name, images=test_traj, label=label, dblabel=dblabel
)
plter.plot_amp_error(
energy_forcetrain,
force_forcetrain,
energy_rmse,
force_rmse,
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,
)
test_sizes = [
(1, 1, 1),
(1, 1, 2),
(1, 2, 2),
(2, 2, 2),
(2, 2, 3),
(2, 3, 3),
(3, 3, 3),
(3, 3, 4),
(3, 4, 4),
