zincware / IPSuite

Machine Learned Interatomic Potential Tools
https://ipsuite.readthedocs.io
Eclipse Public License 2.0
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Change PredictionMetrics from pred vs true to error vs true #305

Closed M-R-Schaefer closed 5 months ago

M-R-Schaefer commented 5 months ago

Plotting pred vs true can look arbitrarily good as long as the range of labels is large enough. Everything gets smushed on the diagonal. I changed the Node to plot the signed error instead and added an optional dict for supplying desired y limits for the plots to facilitate easy model comparisons.