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stfc / janus

collection of scripts to train and generate data for machine learnt interatomic potentials
BSD 3-Clause "New" or "Revised" License
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Add symmetry function checks #12

Open ElliottKasoar opened 2 years ago

ElliottKasoar commented 2 years ago

A script to generate plots of the range covered by the symmetry functions and their overlaps would be useful to integrate into the workflows, as this can be useful to visually check before training the network.

It may also be possible to calculate metrics that could provide related hints.