pySNOW
pySNOW (Software Nano Object Workflow) is a set of Python tools for the structural analysis of atomic configurations originating from MD and other atomistic simulations. The code is freely available on GitHub.
- GitHub Get pySnow on GitHub
#example: reading an xyz and computing the aGCN and writing the per-atom aGCN to an xyz
from snow.lodispp.pp_io import read_xyz, write_xyz
from snow.descriptors.gcn import agcn_calculator
el, sys_coords = read_xyz(filename = "Au561_Ih.xyz")
agcn = agcn_calculator(index_frame=1, coords=coords, cutoff=cutoff_radius, gcn_max=12)
agcn.reshape(-1, 1)
write_xyz("output_test.xyz", elements=elements, coords=coords, additional_data=additional_data)