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openkim / kliff

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
https://kliff.readthedocs.io
GNU Lesser General Public License v2.1
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What unit does a trained potential use? #7

Closed funan-jhc-lee closed 3 years ago

funan-jhc-lee commented 3 years ago

Hello, I'm trying to train a NN potential for lammps, and I wonder what unit does the trained potential use? Is it the same with the trainset? And If I want to change the unit the potential use, I need to change the unit of trainset? Thanks a lot!

mjwen commented 3 years ago

Yes, you are right. KLIFF doesn't have the notion of units. It fits to the data you specified in the training set and you need to change the units directly in the training set.

funan-jhc-lee commented 3 years ago

Yes, you are right. KLIFF doesn't have the notion of units. It fits to the data you specified in the training set and you need to change the units directly in the training set.

Thanks a lot for your reply!