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GCMC using SevenNet #154

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kartiksau89 opened this issue Jan 5, 2025 · 1 comment
Open

GCMC using SevenNet #154

kartiksau89 opened this issue Jan 5, 2025 · 1 comment

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@kartiksau89
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Does SevenNet work in lammps using the pre-trained model for the grand canonical Monte Carlo? I tried it but I found the acceptance of H2 molecules in UiO-66 is quite low (10-20 times ). I don't understand the reason. I attached here all the files necessary files. Please have a look.

sevennet.zip
@YutackPark
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Sorry for the late reply. I'm not familiar with GCMC. If simulation is not crashed, maybe it is actual performance of 7net-0.

The model is mostly trained with dense, inorganic crystals, and accuracy outside of this domain is not guaranteed.

Maybe you could try our latest model, 7net-l3i5, we have found l3i5 consistently performs better than original 7net-0 in most cases.

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@kartiksau89 @YutackPark