pycsoap 0.1.2
pycsoap 0.1.2
# pycsoap## example```from ase.io import readfrom pycsoap.soaplite import SOAPgb1 =read('/Users/andrewhuynguyen/Desktop/gb0011039001.xyz')soap_desc = SOAP(atomic_numbers=[26], rcut=5, nmax=9, lmax=9)input_soap=soap_desc.create(gb1)input_soap````input_soap`...
Python