Broadening access to Skala creates a faster path to predictive DFT 

At a glance Skala 1.1 demonstrates the continuously improving nature of Microsoft Research’s deep-learning DFT approach: trained on 2.5× more data than its predecessor, it delivers substantially higher accuracy across key molecular simulation challenges, including thermochemistry, reaction kinetics, and molecular structure prediction. Skala is now available in CP2K and is being integrated into Psi4, FHI-aims, ORCA and VASP, bringing next-generation DFT accuracy closer to the communities that rel...