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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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Create n2p2 prediction script #17

Closed ElliottKasoar closed 1 year ago

ElliottKasoar commented 1 year ago

Creates a bash script to make predictions using nnp-dataset, using equivalent commands to the creation of n2p2_train.sh and n2p2_prepare.sh.