2 papers
cond-mat.mtrl-sci2023
Composition and Structure Based GGA Bandgap Prediction Using Machine Learning Approach
Mukesh K. Choudhary, Amal Raj, Gowri Sankar S +1
This study focuses on developing precise machine learning (ML) regression models for predicting energy bandgap values based on chemical compositions and crystal structures. The pri…
cond-mat.mtrl-sci2023
Accelerating Discovery of Vacancy Ordered 18-Valence Electron Half-Heusler Compounds: A Synergistic Approach of Machine Learning and Density Functional Theory
Gowri Sankar S, Mukesh K. Choudhary, Amal Raj +1
In this study, we attempted to model vacancy ordered half Heusler compounds with 18 valence electron count (VHH) derived from 19 VEC compounds such as TiNiSb such that the composit…