Theoretical Tuning of Local Coordination Environment of Metal-Nitrogen Doped Carbon Catalysts for Selective Chlorine-Evolution Reaction
This repository hosts the data and scripts for the manuscript by Seokhyun Choung‡, Heejae Yang‡, Jinuk Moon, Wongyu Park, Hyeokjoon June, Chaesung Lim, and Jeong Woo Han.
The repository includes features for 72 models and input file ads_final_2.xlsx.txt for the ML model.
Machine learning scripts are provided in Jupyter notebooks:
CERML_RFandXGBoost.ipynb: Random Forest and XGBoost models CERML_iGAM.ipynb: Interpretable Generalized Additive Model
For more information, please contact [email protected].