Skala: Accurate and scalable exchange-correlation with deep learning#
Overview#
Skala is a deep-learning exchange-correlation functional designed to provide chemical accuracy (less than 1 kcal/mol) for a wide range of chemical systems without using expensive non-local features like exact exchange or hand-crafted density convolutions. The model is trained on a large dataset of highly accurate total atomization energies, thermochemical properties, like ionization potentials and proton affinities, conformer energies, reaction paths, and non-covalent interactions.