Foundational Graph Atomic Cluster Expansion for Atomistic Thermodynamic and Kinetic Simulation

The atomic-scale simulation of technological materials requires a departure from task-specific approximations toward universal foundations capable of generalizing across diverse chemistries. While first-principles methods offer the necessary accuracy, they lack the scalability required for foundational coverage. This presentation introduces the Graph Atomic Cluster Expansion (GRACE), a framework designed to bridge this gap by providing a mathematically complete and computationally efficient description of atomic interactions.