Constraint-aware neural networks clone known semilocal XC functionals more accurately in self-consistent calculations, transfer well from molecules to solids, and outperform unconstrained models across multiple tests.
Data-efficient learning of exchange-correlation functionals with differentiable DFT.Ma- chine Learning: Science and Technology, 7(2):025001, April
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Constraint-aware functional cloning for stable and transferable machine-learned density functional theory
Constraint-aware neural networks clone known semilocal XC functionals more accurately in self-consistent calculations, transfer well from molecules to solids, and outperform unconstrained models across multiple tests.