where N elem is the total number of elements in the system, c i is the molar fraction of each element i, E i is the molar energy of each element i, and ∆E form is the formation energy. We predict the formation energy for each sample by subtracting the internal energy from the EAM-computed total energy. The formation energy is more directly related to the atomic configuration, and emphasizes the importance of an effective GCNN model for accurate predictions. The atomic arrangement makes the task of describing the material properties combinatorially complex; this represents the main difference from open source databases that have very broad elemental and mechanical coverage, but only include ordered compounds . We calculated the elastic constants from all relaxed structures through LAMMPS. The elastic constants were evaluated based on an orthotropic symmetry by calculating the components of the stiffness tensor C 11 , C 22 , C 33 , C 12 , C 13 , C 23 , C 44 , C 55 , and C 66 . The deformation strain was set to ± 0.1%. The components for the cubic crystal (C 11 , C 12 , C 44 ) were obtained by averaging the corresponding values. To estimate the upper and lower boundary of the properties for polycrystalline structures, the bulk modulus was calculated according to the Voigt (B v ) and Reuss (B R ) bounds for cubic crystals by the following equations :