n_train = int(2e4)
n_test = int(8e3)
save_interval = 100
train_traj = "training.traj"
test_traj = "test.traj"
max_steps = int(2e3)
cutoff = Polynomial(6.0, gamma=5.0)
num_radial_etas = 6
num_angular_etas = 10
num_zetas = 1
angular_type = "G4"
trn = Trainer(cutoff=cutoff)
trn.create_Gs(elements, num_radial_etas, num_angular_etas, num_zetas, angular_type)
trjbd = TrajectoryBuilder()
calc = EMT()
train_atoms = trjbd.build_atoms(system, size, temp, calc)
calc = EMT()
test_atoms = trjbd.build_atoms(system, size, temp, calc)
steps, train_traj = trjbd.integrate_atoms(
train_atoms, train_traj, n_train, save_interval
)
steps, test_traj = trjbd.integrate_atoms(
test_atoms, test_traj, n_test, save_interval
)
plter = Plotter()
energy_noforcetrain = "energy_noforcetrain.png"
force_noforcetrain = "force_noforcetrain.png"
cutoff = Polynomial(5.0, gamma=5.0)
num_radial_etas = 7
num_angular_etas = 11
num_zetas = 1
angular_type = "G4"
trn = Trainer(
convergence=convergence,
force_coefficient=force_coefficient,
overfit=overfit,
cutoff=cutoff,
hidden_layers=hidden_layers,
)
trn.create_Gs(elements, num_radial_etas, num_angular_etas, num_zetas,
angular_type)
trjbd = TrajectoryBuilder()
calc = OpenKIMcalculator("SW_StillingerWeber_1985_Si__MO_405512056662_005")
train_atoms = trjbd.build_atoms(system, size, temp, calc)
steps, train_traj = trjbd.integrate_atoms(train_atoms,
train_traj,
n_train,
save_interval,
timestep=timestep)
steps, train_force_traj = trjbd.integrate_atoms(
train_atoms,
train_force_traj,
n_train_force,
save_interval,
steps=steps,
timestep=timestep,
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(
amp_test_atoms,
amp_test_traj,
n_test,