7 citations · 9 across the 17 of their papers we have counts for
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Amorphous materials as a frontier challenge for universal interatomic potentials
Natascia L. Fragapane, Volker L. Deringer
Pre-trained or 'foundational' machine-learned interatomic potentials (MLIPs) are now widely used in materials modelling. However, early pre-trained models and benchmarks have large…
Atomistic Mechanisms of Hard Carbon Formation from Polyvinylidene Chloride
Litong Wu, Zitong Wu, Zakariya El-Machachi +1
Hard carbons are a class of disordered materials with widespread application in energy storage. Despite decades of research, their atomistic formation mechanisms have remained elus…
A Defect-Free Model of Amorphous Silicon with Pristine Electronic Structure
Louise A. M. Rosset, Chinonso Ugwumadu, Stephen R. Elliott +2
Amorphous silicon (a-Si) is understood to be the canonical continuous random network material, ideally defined by fully fourfold coordination. Here, we show that a defect-free ('id…
Synthetic pre-training of graph-network models for predicting solid-state NMR parameters
Chiheb Ben Mahmoud, Carlos Bornes, Christopher J. Heard +3
Nuclear magnetic resonance (NMR) is a powerful probe of atomic structure, but accurate quantum-mechanical predictions of tensorial NMR parameters are computationally demanding. Thi…
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…
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…
The pathway to chirality in elemental tellurium
Yuxing Zhou, Stephen R. Elliott, Daniel F. Thomas du Toit +2
Chiral crystals, like chiral molecules, cannot be superimposed onto their mirror images -- a fundamental property that has been linked to interesting physical behavior and exploite…
Homopolar Chemical Bonds Induce In-Plane Anisotropy in Layered Semiconductors
Jieling Tan, Jiang-Jing Wang, Hang-Ming Zhang +6
Main-group layered binary semiconductors, in particular, the III-VI alloys in the binary Ga-Te system are attracting increasing interest for a range of practical applications. The…