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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… Click to show full 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 the given data.
Keywords:
experimental charge;
validation;
density refinement;
refinement strategies;
charge density;
validation experimental
Journal Title: IUCrJ
Year Published: 2017
Link to full text (if available)
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Journal Title: IUCrJ
Year Published: 2017
Link to full text (if available)
Share on Social Media: Sign Up to like & get
recommendations!