Disclosed are methods of predicting semiconductor material properties and methods of testing semiconductor devices using the same. The prediction method comprises preparing a machine learning model that is trained with a training system and using the machine learning model to predict material properties of a target system. The machine learning model is represented as a function of material properties with respect to a descriptor. The descriptor is calculated from unrelaxed charge density (UCD) that is represented by summation of atomic charge density (ACD) of single atoms.