Specialized graph neural network potentials trained on small DFT datasets qualitatively reproduce the temperature dependence of CaTiO3's dielectric tensor and its orthorhombic-to-cubic phase transition in molecular dynamics.
Q.)vol.482990–2999(PMLR,NewYork,NewYork,USA,2016)
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Dielectric tensor of perovskite oxides at finite temperature using equivariant graph neural network potentials
Specialized graph neural network potentials trained on small DFT datasets qualitatively reproduce the temperature dependence of CaTiO3's dielectric tensor and its orthorhombic-to-cubic phase transition in molecular dynamics.