Error Assessment of Computational Models in Chemistry.

@article{Simm2017ErrorAO,
  title={Error Assessment of Computational Models in Chemistry.},
  author={Gregor N. C. Simm and Jonny Proppe and Markus Reiher},
  journal={Chimia},
  year={2017},
  volume={71 4},
  pages={
          202-208
        }
}
  • Gregor N. C. Simm, Jonny Proppe, Markus Reiher
  • Published in Chimia 2017
  • Medicine, Physics, Chemistry
  • Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational result, which, however, is necessary to assess the suitability of a computational model. Common performance statistics such as the mean absolute error are prone to failure as they do not distinguish the explainable (systematic) part of the errors from their… CONTINUE READING

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