684 citations · 2.5k across the 32 of their papers we have counts for
7 papers · 1 filter
Modelling atomic and nanoscale structure in the silicon-oxygen system through active machine learning
Linus C. Erhard, Jochen Rohrer, Karsten Albe +1
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond…
Understanding defects in amorphous silicon with million-atom simulations and machine learning
Joe D. Morrow, Chinonso Ugwumadu, David A. Drabold +3
The structure of amorphous silicon is widely thought of as a fourfold-connected random network, and yet it is defective atoms, with fewer or more than four bonds, that make it part…
Synthetic pre-training for neural-network interatomic potentials
John L. A. Gardner, Kathryn T. Baker, Volker L. Deringer
Machine learning (ML) based interatomic potentials have transformed the field of atomistic materials modelling. However, ML potentials depend critically on the quality and quantity…
Robustness of Local Predictions in Atomistic Machine Learning Models
Sanggyu Chong, Federico Grasselli, Chiheb Ben Mahmoud +3
Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is co…
Coarse-grained versus fully atomistic machine learning for zeolitic imidazolate frameworks
Zoé Faure Beaulieu, Thomas C. Nicholas, John L. A. Gardner +2
Zeolitic imidazolate frameworks are widely thought of as being analogous to inorganic AB phases. We test the validity of this assumption by comparing simplified and fully ato…
Geometrically-frustrated interactions drive structural complexity in amorphous calcium carbonate
Thomas C. Nicholas, Adam E. Stones, Adam Patel +5
Amorphous calcium carbonate (ACC) is an important precursor for biomineralisation in marine organisms. Among the key outstanding problems regarding ACC are how best to understand i…
Spin glass behavior in amorphous Cr2Ge2Te6 phase-change alloy
Xiaozhe Wang, Suyang Sun, Jiang-Jing Wang +8
The layered crystal structure of Cr2Ge2Te6 shows ferromagnetic ordering at the two-dimensional limit, which holds promise for spintronic applications. However, external voltage pul…