microsoft/skala-1.1
https://huggingface.co/microsoft/skala-1.1In 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.
Sourced from
- HuggingFace — microsoft/skala-1.1
Related resources
microsoft/skala-1.0
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-1.0 exchange-correlation functional, as introduced in Accurate and scalable exchange-correlation with deep learning (arXiv v5), Luise et al.
Another list focuses on Python stuff related to Chemistry.
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)
Curated list of atomistic ML projects for materials science
Parsers and algorithms for computational chemistry logfiles.
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.