Validation of experimental charge-density refinement strategies: when do we overfit?

Validation of experimental charge-density refinement strategies: when do we overfit?

A cross-validation method is supplied to judge between various strategies in multipole refinement procedures. Its application enables straightforward detection of whether the refinement of additional parameters leads to an improvement in the model or an overfitting of the given data. For all tested...

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Bibliographic Details
Main Authors: Lennard Krause, Benedikt Niepötter, Christian J. Schürmann, Dietmar Stalke, Regine Herbst-Irmer
Format: Article
Language:English
Published: International Union of Crystallography 2017-07-01
Series:IUCrJ
Subjects:
charge density
cross-validation
error detection
Rfree
refinement strategies
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252517005103

Internet

http://scripts.iucr.org/cgi-bin/paper?S2052252517005103

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