Efficient first principles based modeling via machine learning: from simple representations to high entropy materials

Generalization performance of machine learning models: (upper panel) generalization from small ordered to large disordered structures (SQS); (lower panel) generalization from low-order to high-order systems. High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to …