structuretoolkit.analyse.snap

Functions

get_per_atom_quad(linear_per_atom)	Calculate quadratic per-atom SNAP descriptors from the linear SNAP descriptors, by multiplying the individual components of the SNAP descriptors.
get_snap_descriptor_derivatives(structure, ...)	Calculate per atom derivatives of the SNAP descriptors using LAMMPS https://docs.lammps.org/compute_sna_atom.html
get_snap_descriptor_names(twojmax)	Get names of the SNAP descriptors
get_snap_descriptors_per_atom(structure, ...)	Calculate per atom SNAP descriptors using LAMMPS https://docs.lammps.org/compute_sna_atom.html
get_sum_quad(linear_sum)	Calculate quadratic SNAP descriptors from the linear SNAP descriptors, by multiplying the individual components of the SNAP descriptors.