microsoft/skala-1.0
https://huggingface.co/microsoft/skala-1.0In pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.0 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning (arXiv v5), Luise et al.
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microsoft/skala-1.1
by microsoftIn pursuit of the universal functional for density functional theory (DFT), the OneDFT team from Microsoft Research AI for Science has developed the Skala-1.1 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning, Luise et al. 2025.
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Neural network-based exchange-correlation functional for density functional theory (DFT) that surpasses state-of-the-art hybrid functionals in accuracy for main-group thermochemistry, kinetics, and non-covalent interactions at semi-local DFT cost; includes PySCF/GPU4PySCF/ASE bindings and C++/Fortran integrations (248+ stars, MIT License)
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