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Diagnosing Latent Energy Decomposition in Machine-Learning Interatomic Potentials via Interacting Quantum Atoms
Machine-learning interatomic potentials (MLIPs) can reproduce potential energies and forces accurately, but their internal energy allocation is often difficult to interpret. E3D-IQA is introduced as a diagnostic framework connecting the latent edge-energy representation of an Allegro-type MLIP with
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