Patrick Rowe,
Volker L. Deringer,
Piero Gasparotto,
Gábor Csányi,
Angelos Michaelides,
Version 0 of Colab Fit Dataset published 2023 via ColabFit
GAP-20 describes the properties of the bulk crystalline and amorphous phases, crystal surfaces, and defect structures with an accuracy approaching that of direct ab initio simulation, but at a significantly reduced cost. The final potential is fitted to reference data computed using the optB88-vdW density functional theory (DFT) functional.