3 papers
cond-mat.mtrl-sci2025
Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe
Luka BeniÄ, Federico Grasselli, Chiheb Ben Mahmoud +2
Understanding and controlling the charge density wave (CDW) phase diagram of transition metal dichalcogenides is a long-studied problem in condensed matter physics. However, due to…
physics.chem-ph2025
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…
cond-mat.mtrl-sci2024
Graph-neural-network predictions of solid-state NMR parameters from spherical tensor decomposition
Chiheb Ben Mahmoud, Louise A. M. Rosset, Jonathan R. Yates +1
Nuclear magnetic resonance (NMR) is a powerful spectroscopic technique that is sensitive to the local atomic structure of matter. Computational predictions of NMR parameters can he…