Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.
Pulay.Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules: I
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Accurate and scalable exchange-correlation with deep learning
Skala is a neural XC functional trained on wavefunction data that beats state-of-the-art hybrids on main-group chemistry benchmarks at semi-local computational cost.