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How can I get mace_jax model? #4

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jungsdao opened this issue Nov 21, 2023 · 0 comments
Open

How can I get mace_jax model? #4

jungsdao opened this issue Nov 21, 2023 · 0 comments

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@jungsdao
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Hello, thanks for developing interesting tool!

Recently, I'm working with MACE and I was curious how fast I can get with MACE_jax compared to normal MACE.
Before actually applying MACE_jax to my system, I just have tried fitting MACE_jax with example dataset provided in the github.
What I got after fitting mace_jax were some files in results directory as following.

20231120_1718_existing-wynne.gin  20231120_1718_existing-wynne.metrics  20231120_1721_hushed-lily.gin  20231120_1721_hushed-lily.metrics
20231120_1718_existing-wynne.log  20231120_1718_existing-wynne.pkl      20231120_1721_hushed-lily.log  20231120_1721_hushed-lily.pkl

In MACE, Machine-learning potential (MLP) file is saved as **.model extension, but here I couldn't see any file which seems to be MLP file.
I think it's not yet properly documented.
I have used rmd17_aspirin_train.xyz as train file and rmd17_aspirin_test.xyz as test file and aspirin.gin as provided in configs directory.
Could you help me how I can save MLP file which I can use in ASE or Molecular dynamics simulation?
Many thanks in advance!

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