if __name__ == "__main__": system = "silicon" size = (2, 2, 2) temp = 300 timestep = 1.0 n_test = int(5e3) save_interval = 10 legend = ["SW", "AMP"] energy_log = "energy-trained-log.txt" force_log = "force-trained-log.txt" energy_plot = system + "_" + "energy_log.png" force_plot = system + "_" + "force_log.png" plter = Plotter() plter.plot_trainlog(energy_log, energy_plot) plter.plot_trainlog(force_log, force_plot) trjbd = TrajectoryBuilder() calc = OpenKIMcalculator("SW_StillingerWeber_1985_Si__MO_405512056662_005") test_atoms = trjbd.build_atoms(system, size, temp, calc, seed=0) calc = Amp.load("calcs/force-trained.amp") amp_test_atoms = trjbd.build_atoms(system, size, temp, calc, seed=0) test_traj = "test.traj" steps, test_traj = trjbd.integrate_atoms( test_atoms, test_traj, n_test, save_interval, timestep=timestep, convert=True ) amp_test_traj = "amp_test.traj" steps, amp_test_traj = trjbd.integrate_atoms(