2 papers
physics.chem-ph2026
Errors that matter: Uncertainty-aware universal machine-learning potentials calibrated on experiments
Matthias Kellner, Teitur Hansen, Thomas Bligaard +2
Machine-learning models of atomic-scale interactions achieve the accuracy of the quantum mechanical calculations on which they are trained, but at a dramatically lower computationa…
cond-mat.mtrl-sci2025
Uncertainty-aware electronic density-functional distributions
Teitur Hansen, Jens Jørgen Mortensen, Thomas Bligaard +1
We introduce a method for the estimation of uncertainties in density-functional-theory (DFT) calculations for atomistic systems. The method is based on the construction of an uncer…