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ThresholdSelection "forces_uncertainty" broken #213

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Tetracarbonylnickel opened this issue Oct 13, 2023 · 1 comment · Fixed by #215
Closed

ThresholdSelection "forces_uncertainty" broken #213

Tetracarbonylnickel opened this issue Oct 13, 2023 · 1 comment · Fixed by #215
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ThresholdSelection currently can only be used with energies.
@Tetracarbonylnickel Tetracarbonylnickel added the bug Something isn't working label Oct 13, 2023
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This can be fixed by calculating the mean or max of all atoms and directions. With that we have one metric per structure. What do you think is better? Here I have plotted the two options as an example. The upper two pictures show the mean(uncertainty) (left) max(uncertainty) (right) plotted as an error of the max(rev_force) against the configiration. The lower pictures show the mean(uncertainty) (left) and max(uncertainty) (right) plotted against the configiration.
Screenshot 2023-10-16 at 16 28 22

@Tetracarbonylnickel Tetracarbonylnickel linked a pull request Oct 17, 2023 that will close this issue
213 forces uncertainty selection broken #215
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213 forces uncertainty selection broken zincware/IPSuite
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