Skala

Neural network-based XC functional for density functional theory

Skala is a neural network-based exchange-correlation functional for density functional theory (DFT), developed by Microsoft Research AI for Science. It leverages deep learning to predict exchange-correlation energies from electron density features, achieving chemical accuracy for atomization energies and strong performance on broad thermochemistry and kinetics benchmarks, all at a computational cost similar to semi-local DFT.

Trained on a large, diverse dataset—including coupled cluster atomization energies and public benchmarks—Skala uses scalable message passing and local layers to learn both local and non-local effects. The model has about 276,000 parameters and matches the accuracy of leading hybrid functionals. Code and documentation are available at https://github.com/microsoft/skala .