Global optimization in the discrete and variable-dimension conformational space: The case of crystal with the strongest atomic cohesion
This provides a novel approach to inverse materials design for practical applications in materials science.
The researchers tackled the problem of finding crystal structures with maximum atomic cohesion across all possible atomic compositions, chemical stoichiometries, and crystal structures, and they successfully identified several new crystals with high atomic cohesion that were confirmed as stable by density functional theory.
We introduce a computational method to optimize target physical properties in the full configuration space regarding atomic composition, chemical stoichiometry, and crystal structure. The approach combines the universal potential of the crystal graph neural network and Bayesian optimization. The proposed approach effectively obtains the crystal structure with the strongest atomic cohesion from all possible crystals. Several new crystals with high atomic cohesion are identified and confirmed by density functional theory for thermodynamic and dynamic stability. Our method introduces a novel approach to inverse materials design with additional functional properties for practical applications.