Insights into the deviation from piecewise linearity in transition metal complexes from supervised machine learning models
Yael Cytter, Aditya Nandy, Chenru Duan, Heather Janine Kulik · DSpace@MIT (Massachusetts Institute of Technology) · 2023
Attached here are xyz files of the optimized structures discussed in the paper, the RFA-KRR (.pkl files) and ANN models (.h5 files) for the HOMO,LUMO and average curvature for each functional. In addition, csv files of the datasets used for the training and test processes for each functional as well as the uniform dataset for all functionals.