7 citations · 9 across the 17 of their papers we have counts for
4 papers · 1 filter
Medium-range structural order in amorphous arsenic
Yuanbin Liu, Yuxing Zhou, Richard Ademuwagun +4
Medium-range order (MRO) is a key structural feature of amorphous materials, but its origin and nature remain elusive. Here, we reveal the MRO in amorphous arsenic (a-As) using adv…
Distillation of atomistic foundation models across architectures and chemical domains
John L. A. Gardner, Daniel F. Thomas du Toit, Chiheb Ben Mahmoud +8
Machine-learned interatomic potentials have transformed computational research in the physical sciences. Recent atomistic `foundation' models have changed the field yet again: trai…
Assessing zero-shot generalisation behaviour in graph-neural-network interatomic potentials
Chiheb Ben Mahmoud, Zakariya El-Machachi, Krystian A. Gierczak +2
With the rapidly growing availability of machine-learned interatomic potential (MLIP) models for chemistry, much current research focuses on the development of generally applicable…
Full-cycle device-scale simulations of memory materials with a tailored atomic-cluster-expansion potential
Yuxing Zhou, Daniel F. Thomas du Toit, Stephen R. Elliott +2
Computer simulations have long been key to understanding and designing phase-change materials (PCMs) for memory technologies. Machine learning is now increasingly being used to acc…