Modelling silica using MACE-MP machine learnt interatomic potentials
Jamal Abdul Nasir, Jingcheng Guan, W.S.S. Jee, Scott M. Woodley, Alexey A. Sokol, C. Richard A. Catlow, Alin M. Elena · Physical Chemistry Chemical Physics · 2025
species, in agreement with prior DFT and experimental observations. Thus, we assess and demonstrate the suitability of off-the-shelf machine-learned foundation models, based on MACE-MP framework, for modelling silica materials of high importance from earth sciences to electronics and catalysis.