Comments (1)
Hi @knc6 ,
Thanks for your interest in our code!
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e/N_mae
is the per-atom error (i.e. energy units/atom). Quoting the notebook:The units of the reference data are in kcal/mol and A. If you're more familiar with eV, remember 1 kcal/mol is chemical accuracy and is approximately 43 meV
You can see that 0.0225 kcal/mol * 43 meV / (kcal/mol) is about 1 meV.
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See https://github.com/mir-group/nequip-input-files. But as that README says, new applications (and not exact reproducing) should use newer versions of the code and take
configs/example.yaml
as a starting point.
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Related Issues (20)
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