Transferable Atom-Pair Graph Neural Network for Few-Shot Reconstruction of Rigid Homobilayer Sliding Potential-Energy Surfaces
Abstract Interlayer potential-energy surfaces (PESs) govern stacking stability, sliding barriers, and tribology in two-dimensional bilayers, but first-principles mapping is expensive. We introduce an atom-pair graph neural network (APGNN) whose nodes are interlayer atom pairs, placing the representation directly on the...