Skip to content

Latest commit

 

History

History
2 lines (2 loc) · 310 Bytes

README.md

File metadata and controls

2 lines (2 loc) · 310 Bytes

Code Description:

This code takes molecular structures in SMILES format and computes the radial and angular atom-centered symmetry functions (ACSFs). ACSF is a popular atomic descriptor used in many machine learning models to predict local atomic properties such as potential energy and partial charge.