222 citations · 324 across the 5 of their papers we have counts for
4 papers · 1 filter
Modelling Silica using MACE-MP-0 Machine Learnt Interatomic Potentials
Jamal Abdul Nasir, Jingcheng Guan, Woongkyu Jee +4
Silica polymorphs and zeolites are fundamental to a wide range of industrial applications owing to their diverse structural characteristics, thermodynamic and mechanical stability…
Roadmap on Data-Centric Materials Science
Stefan Bauer, Peter Benner, Tristan Bereau +58
Science is and always has been based on data, but the terms "data-centric" and the "4th paradigm of" materials research indicate a radical change in how information is retrieved, h…
Electron counting in solids: oxidation states, partial charges and ionicity
Aron Walsh, Alexey A. Sokol, John Buckeridge +2
In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial ch…
Anharmonicity in the high-temperature Cmcm phase of SnSe: soft modes and three-phonon interactions
Jonathan M. Skelton, Lee A. Burton, Stephen C. Parker +8
The layered semiconductor SnSe is one of the highest-performing thermoelectric materials known. We demonstrate, through a first-principles lattice-dynamics study, that the high-tem…