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A silly one, probably, but I've seen that the MACE calculator has a placeholder for a get_potential_energies() function. Is that meant to return a vector with the potential energy of each atom in the system? If so, is there any timeline for it to be implemented? |
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Answered by
ilyes319
Jan 9, 2025
Replies: 1 comment
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Hello @carajillu, if you want to access that, you can use the |
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Answer selected by
ilyes319
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Hello @carajillu, if you want to access that, you can use the
node_energiesthat outputs exactly that (in the result dict).