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Hi, I'm trying to replicate the results obtained in this paper, particularly for the Buckyball catcher in the MD22 dataset. I understand that MACE uses energy in eVs and distances in Å. However, I'm not sure if the units in the Buckyball xyz files are aligned with MACE requirements or if I need to modify them. Can you please clarify this? |
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Replies: 2 comments 1 reply
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Load it up in a viewer, eg Ovito, and check the length of carbon-carbon bonds. In Angstroms it should be between 1.2 and 1.4 |
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Thanks for the quick reply! Sorry I meant about the units of energy. Can you please confirm if it is in eV or kcal/mol or something else? |
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You need to convert from kcal/mol to eV.