Global optimization in the discrete and variable-dimension conformational space: The case of crystal with the strongest atomic cohesion

Understand

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.