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.
Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding.Journal of Chemical Theory and Computation, 16(4):2355–2368, 2020
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THEMol is a new large dataset of torsion, Hessian, energy, and multipole data from DFT for closed-shell organic molecules, organized into five subsets for use in molecular potential development.
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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.