Validation of experimental charge-density refinement strategies: when do we overfit?
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DOI: 10.1107/s2052252517005103
Abstract: A cross-validation method is supplied to judge between various strategies in multipole refinement procedures. It easily detects when the refinement of additional parameters leads to an improvement in the model or when it simply overfits… read more here.
Keywords: experimental charge; validation; density refinement; refinement strategies ... See more keywords