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Effective potentials are an essential ingredient of classical moleculardynamics (MD) simulations. Little is understood of the consequences ofrepresenting the complex energy landscape of an atomic configuration by aneffective potential or force field containing considerably fewer parameters.The probabilistic potential ensemble method has been implemented in the potfitforce matching code. This introduces uncertainty quantification into theinteratomic potential generation process. Uncertainties in the effectivepotential are propagated through MD to obtain uncertainties in quantities ofinterest, which are a measure of the confidence in the model predictions.  We demonstrate the technique using three potentials for nickel: two simplepair potentials, Lennard-Jones and Morse, and a local density dependentembedded atom method (EAM) potential. A potential ensemble fit to densityfunctional theory (DFT) reference data is constructed for each potential tocalculate the uncertainties in lattice constants, elastic constants and thermalexpansion. We quantitatively illustrate the cases of poor model selection andfit, highlighted by the uncertainties in the quantities calculated. This showsthat our method can capture the effects of the error incurred in quantities ofinterest resulting from the potential generation process without resorting tocomparison with experiment or DFT, which is an essential part to assess thepredictive power of MD simulations.

Uncertainty quantification for classical effective potentials: an extension to potfit