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bjmorgan / kinisi

A Python package for estimating diffusion properties from molecular dynamics simulations.
https://kinisi.readthedocs.io
MIT License
49 stars 11 forks source link

Error bars in the docs #45

Closed arm61 closed 8 months ago

arm61 commented 8 months ago

It would be nice to update the pymatgen docs page so that the “error bars” plot notes the distinction between the expected variance in the observed MSD and the posterior predictive MSD distribution.

arm61 commented 8 months ago

In https://github.com/bjmorgan/kinisi/commit/81a861c3703d19d6197a6824dce4e65ed6b93587 I have updated the text to say the variances in the observed MSDs. I think this this is plot that @bjmorgan was referring to but at this point in the docs, there is no posterior to generate a posterior predictive from so I think it is confusing to mention this.

bjmorgan commented 8 months ago

That makes sense. “Estimated variances in observed MSDs” is more precise than “error bars”.