The data at CASPT2/aug-cc-pVTZ level of theory is saved in a compressed numpy binary file (H2COO.npz), which contains a python dictionary with seven numpy arrays:
N: Number of atoms in structure (num_data,) R: Cartesian Coordinates of atoms (in Angstrom [A]), (num_data, N, 3) Q: Total charge (in elementary charges [e]), (num_data,) D: Dipole moment vector (in elementary charges times Angstrom [eA]), (num_data, 3) E: Potential energy with respect to free atoms (in electronvolt [eV]), (num_data,) F: Forces acting on atoms (in electronvolt per Angstrom [eV/A]), (num_data, N, 3) Z: Atomic number of atoms, (num_data, N)
The data sets can be accessed using python:
data = np.load("H2COO.npz")
The different keywords of the python dictionary can be listed using
data.files ['N', 'E', 'Q', 'D', 'Z', 'R', 'F']
and the individual entries can be loaded using the appropriate keyword, e.g. for the energy
energies = data["E"]
PhysNet model is stored in best_model.ckpt-777000. Note that, the model was trained using PhysNet based on Tensorflow 1.
Input for MD simulations with the initial coordinates and velocities are stored in "VibEx_CH_COO".
The file "test.str" defined the initial excitaions, i.e., the excitation of CH stretch and the COO bending mode.