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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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Add PotentialMetrics #103

Open pmrv opened 3 months ago

pmrv commented 3 months ago

Calculates metrics for PotentialFit jobs (right now only for training data). Can be accessed as

job  =pr.create.job.Mlip(...)
...
job.run()
job.metrics.energy_rmse # -> float
github-actions[bot] commented 3 months ago

Binder :point_left: Launch a binder notebook on branch _pyiron/pyiron_potentialfit/splitmetrics