Uni-HamGNN predicts spin-orbit-coupled Hamiltonian matrices from crystal structure alone, with roughly 0.003 eV error on matrix elements, and flags 120 candidate topological insulators in a high-throughput screen.
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A Universal Spin-Orbit-Coupled Hamiltonian Model for Accelerated Quantum Material Discovery
Uni-HamGNN predicts spin-orbit-coupled Hamiltonian matrices from crystal structure alone, with roughly 0.003 eV error on matrix elements, and flags 120 candidate topological insulators in a high-throughput screen.