56 citations · 61 across the 2 of their papers we have counts for
2 papers
cond-mat.mtrl-sci2024★ 5 cited
A neural-network-backed effective harmonic potential study of the ambient pressure phases of hafnia
Sebastian Bichelmaier, Jesús Carrete, Ralf Wanzenböck +2
Phonon-based approaches and molecular dynamics are widely established methods for gaining access to a temperature-dependent description of material properties. However, when a comp…
physics.comp-ph2023★ 56 cited
Deep Ensembles vs. Committees for Uncertainty Estimation in Neural-Network Force Fields: Comparison and Application to Active Learning
Jesús Carrete, Hadrián Montes-Campos, Ralf Wanzenböck +2
A reliable uncertainty estimator is a key ingredient in the successful use of machine-learning force fields for predictive calculations. Important considerations are correlation wi…