Comments (3)
blazejba
commented on August 29, 2024
@hatemhelal according to the readme Jax implementation is twice as fast at the evaluation, I guess we want to profile that one. Is that the case?
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hatemhelal
commented on August 29, 2024
The pytorch version is the most used and integrated into other molecular simulation packages (LAMMPS and ASE come to mind). I think it will be more useful to have a good inference baseline with the PyTorch implementation. I think as a starting point you can use the test case in this PR: ACEsuit#310
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blazejba
commented on August 29, 2024
Gotcha
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