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pyiron / pyiron_potentialfit

Fitting machine learning interatomic potentials with pyiron
http://potentials.rub.de
BSD 3-Clause "New" or "Revised" License
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How to calculate the RMSE for the test set? #94

Open jan-janssen opened 3 weeks ago

jan-janssen commented 3 weeks ago

Do we have an example how to calculate the RMSE for the test set by setting LAMMPS in interactive mode? The example in the DPG tutorial covers the calculation of energy volume curves but only uses regular modal mode resulting in a large number of files when the same method is applied to calculate the RMSE for all configuration in the test set. https://github.com/pyiron-workshop/dpg-workflows-tutorial-2023/blob/main/validation/validation_LiAl.ipynb

jan-janssen commented 3 weeks ago

I did this way back when we started with the potential fitting in pyiron based on Lennard Jones potentials: https://github.com/eisenforschung/pyiron-meeting-mpie/blob/master/meetings/2019-03-20-pyiron-meeting/jan-janssen/fit_lennard_jones_all_on_local_host.ipynb