schnetpack

Structure attributes

properties.Z

nuclear charge

properties.R

atom positions

properties.cell

unit cell

properties.pbc

periodic boundary conditions

properties.idx_m

indices of systems

properties.idx_i

indices of center atoms

properties.idx_j

indices of neighboring atoms

properties.Rij

vectors pointing from center atoms to neighboring atoms

properties.n_atoms

number of atoms

Units

units.convert_units

Return conversion factor for given units