252 citations · 275 across the 2 of their papers we have counts for
3 papers · 1 filter
Accelerating the Training and Improving the Reliability of Machine-Learned Interatomic Potentials for Strongly Anharmonic Materials through Active Learning
Kisung Kang, Thomas A. R. Purcell, Christian Carbogno +1
Molecular dynamics (MD) employing machine-learned interatomic potentials (MLIPs) serve as an efficient, urgently needed complement to ab initio molecular dynamics (aiMD). By traini…
FAIR data enabling new horizons for materials research
Matthias Scheffler, Martin Aeschlimann, Martin Albrecht +11
The prosperity and lifestyle of our society are very much governed by achievements in condensed matter physics, chemistry and materials science, because new products for sectors su…
Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces
Saswata Bhattacharya, Daniel Berger, Karsten Reuter +2
Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and…