/physically_inspired_structure_descriptors

This repository hosts the package developed in the work "Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing" by Zkang K. Y. et. al

Primary LanguagePython

This package was developed in the work "Accurate structural descriptor enabled screening for nitrogen and oxygen vacancy codoped TiO2 with a large bandgap narrowing" by Zhang Kangyu. The package was designed only to construct structure descriptors for N/Vo-codoped anatase TiO2.

find_vecs.py is the example script to build structure descriptors.