3 papers
cond-mat.mtrl-sci2025
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…
cond-mat.mtrl-sci2025
Machine-learning-driven modelling of amorphous and polycrystalline BaZrS
Laura-Bianca PaÅca, Yuanbin Liu, Andy S. Anker +2
The chalcogenide perovskite material BaZrS is of growing interest for emerging thin-film photovoltaics. Here we show how machine-learning-driven modelling can be used to desc…
physics.comp-ph2024
An automated framework for exploring and learning potential-energy surfaces
Yuanbin Liu, Joe D. Morrow, Christina Ertural +6
Machine learning has become ubiquitous in materials modelling and now routinely enables large-scale atomistic simulations with quantum-mechanical accuracy. However, developing mach…