d499be2bb6a6e2bd1723888caaee314b690efd98,examples/forces/generator.py,,,#,7

Before Change

traj_forces = np.array(traj_forces)

// Create SOAP output for the system
soap_traj = soap.create(traj, positions=[[CENTER]] * len(traj))

// print(soap_traj)
print(soap_traj.shape)
print(traj_energies.shape)
print(traj_forces.shape)

After Change

traj_forces = np.array(traj_forces)

// Create SOAP output for the system
descriptors = []
derivatives = []
for t in traj:
    i_derivative, i_descriptor = soap.derivatives_single(t, positions=[CENTER], method="numerical")
    descriptors.append(i_descriptor[0])
    derivatives.append(i_derivative[0])
descriptors = np.array(descriptors)
derivatives = np.array(derivatives)

// Save to disk for later training
np.save("r.npy", r)

Instances