fig4

A critical review of machine learning interatomic potentials and Hamiltonian

Figure 4. (A) Summary of ML-Ham architectures, models, and physical properties; (B) Examples of ML-Ham applications, including band gaps, charge densities[61], noncolinear magnetism, excited-state dynamics[62], EPC[63], quantum transport[64], spin-orbit coupling[65] and amorphous materials[66]. ML-Ham: Machine learning Hamiltonian; EPC: electron-phonon coupling.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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