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materialsvirtuallab / matgl

Graph deep learning library for materials
BSD 3-Clause "New" or "Revised" License
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what are the outputted units for stress? #222

Closed matthewkuner closed 5 months ago

matthewkuner commented 5 months ago

https://github.com/materialsvirtuallab/matgl/blob/c99288e49f3bb83bf3381888581a877c88ce96d7/src/matgl/ext/ase.py#L208

when using the pre-trained M3GNet ("M3GNet-MP-2021.2.8-PES"), does the linked line of code mean the outputted stresses have units of eV/A^3?

shyuep commented 5 months ago

Yes. @kenko911 Pls confirm.

kenko911 commented 5 months ago

@matthewkuner I assume you are asking the default output unit for M3GNetCalculator, where the unit of stress is GPa to be consistent with outputs from Potential class. Certainly, you can change the unit into eV/A^3 by modifying corresponding conversion factor. As for the Relaxer and MolecularDynamics classes, both default units are in the unit of eV/A^3