About
Skala is a neural network-based exchange-correlation functional for density functional theory (DFT), developed by Microsoft Research AI for Science. It uses deep learning to predict exchange-correlation energies from electron density features, surpasses state-of-the-art hybrid functionals in accuracy for main group thermochemistry, kinetics and non-covalent interactions, all at a computational cost similar to semi-local DFT.
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- Stars
- 258
- Forks
- 35
- License
- MIT
- Last commit
- 26 days ago
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