where S ij are the components of compliance tensor obtained from the inverse matrix of stiffness tensor. Then, the macroscale effective bulk modulus is estimated from the Voigt-Reuss-Hill approach as . The original dataset contained a few crystal configurations with extreme values of the bulk modulus, which would have acted as outliers during the training of the GCNN model and negatively affected its predictive performance. To stabilize the GCNN training, we therefore pre-screened the dataset and removed any atomic configuration with a bulk modulus lower than 125.0 gigapascal (GPa) and higher than 1,000 GPa.