mlipops.get_covalent_radii

mlipops.get_covalent_radii(atomic_numbers: Tensor, bohr_radius: float) → Tensor

Get the covalent radii for a set of atoms based on their atomic numbers.

Covalent radii are not uniquely defined. Various sets of values have been published. The ones used here are chosen to be consistent with the simple-dftd3 library (dftd3/simple-dftd3). They are taken from Pyykko and Atsumi, Chem. Eur. J. 15, 2009, 188-197, except that the radii of metals have been reduced by 10%.

Parameters:

• atomic_numbers (torch.Tensor) – a Tensor of shape (n_atoms,) containing the atomic number of each atom

• bohr_radius (float) – the Bohr radius. This sets the units. Pass 1.0 to get radii in Bohr, 0.052917721 to get radii in nanometers, or 0.52917721 to get radii in Angstroms.