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.
Skala is still in active development, we are working on improving the model accuracy and also on integrating it into quantum chemistry packages. Please stay tuned for updates and new releases.