Author: Kamal Choudhary

InterMat: Accelerating Band Offset Prediction in Semiconductor Interfaces with DFT and Deep Studying

Digital Discovery, 2024, Accepted ManuscriptDOI: 10.1039/D4DD00031E, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kamal Choudhary, Kevin GarrityWe introduce a computational framework (InterMat) to predict band offsets of semiconductor interfaces using density functional theory (DFT) and graph neural