Molecular Implementation of the Machine-Learned Skala Exchange-Correlation Functional in CP2K through GauXC
This work introduces GauXC, a validated molecular implementation of Skala, a machine-learned exchange-correlation functional. It integrates this learned model into the CP2K quantum chemistry code to improve accuracy without needing expensive explicit correlation methods. The implementation is tested against native CP2K results and finite-difference checks to ensure consistent energy and force calculations.