Fig. A.2

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Tracking force uncertainties along MD trajectory leading to desorption of created PH species. Top: Norm uncertainty of the atomic forces predicted by an ensemble of three GM-NN models. Bottom: Comparison of the force norm and the respective uncertainty for the hydrogen atom during first steps of an MD simulation leading to the desorption of the created PH species. The timescale is restricted to the reaction of P and H and the desorption of the resulting PH molecule. The uncertainty of the ensemble does not exceed 9.6% of the respective force norm.
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