First, we demonstrate that careful simulations of fluids have enough accuracy that the resulting radial distribution function can be used to test inversion methods. Second, we introduce a method which allows extraction of the pair interaction starting from structural data for simple liquids even under triple-point condition. The method is an iterative predictor-corrector method in which the predictor is the modified hypernetted-chain equation and the corrector is simulation. We have verified the convergence of the method for the Lennard-Jones fluid and for a model potential for aluminum. We find that other methods of inversion give unreliable results. As a first application of our method we have inverted the experimental structural data of Na at 100 ^∘{}C.
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Reatto et al. (1986) studied this question.