Fatemeh Mohammad Dezashibi

Machine learning prediction of DFT-derived electrical conductivity in perovskite and double perovskite materials using physically motivated descriptors.

Evaluated classical machine-learning models trained on different descriptor sets including DFT band gap, non-orbital compositional descriptors, orbital-related descriptors, SOAP structural fingerprints, and a reduced mixed descriptor set to predict DFT-derived transport conductivity demonstrate that accurate prediction...