criegee-caspt2's Introduction
DESCRIPTION Data set used to learn a representation of the reactive potential energy surface is saved in a compressed numpy binary file (.npz). The ab initio properties are obtained using MOLPRO (2019) at the CASPT2/cc-pVDZ level of theory. The .npz file 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) ACCESS DATA SET: The data sets can be accessed using python: >>> data = np.load("dataset.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"] Simulations were carried out with the pyCHARMM API linked to c47a2. The PhysNet codes are available at https://github.com/MMunibas/PhysNet
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