Introduction
Microsoft Research introduced Skala 1.1, the new version of its deep learning-based DFT approach. Trained on 2.5 times more data than the previous publicly available version, the model improved its performance in thermochemistry, reaction kinetics and molecular structure prediction.
Developments
It ranked first in 32 of the 55 categories in the GMTKN55 benchmark.
Details
Skala is being made available in CP2K while also being integrated into Psi4, FHI-aims, ORCA and VASP. Microsoft Research also launched a continuously updated benchmarking system to monitor the computational performance of different versions and measure progress in accuracy and efficiency.