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materialsvirtuallab / matgl

Graph deep learning library for materials
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What are the units of stress in matgl models ? #286

Closed txy159 closed 3 months ago

txy159 commented 3 months ago

Dear developers,

I was wondering what the units of stress are used in various models in matgl. Which unit should I use for training stress? What is the unit of the outputs from predict_structure methods ?

Thanks.

kenko911 commented 3 months ago

Hi @txy159, the unit of stress used in MatGL is GPa, as documented in the training section. The unit of the outputs from the predict_structure method depends on the target properties you trained. It can be arbitrary.

txy159 commented 3 months ago

Hi @txy159, the unit of stress used in MatGL is GPa, as documented in the training section. The unit of the outputs from the predict_structure method depends on the target properties you trained. It can be arbitrary.

Hi @kenko911,

Could you please clarify where the document is? When training, should the stress used be -0.1 x the stress from VASP or just the stress output from VASP ?

Also, what about the stress unit in other models, such as CHGNet? I found that in CHGNet, the stress used for training is simply the stress from the VASP output.

Thanks.