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ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.
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How do you generate the input xyz files for MD22? #406

Closed tkreiman closed 1 month ago

tkreiman commented 2 months ago

I am following the tutorial linked here (https://mace-docs.readthedocs.io/en/latest/examples/training_examples.html#md22-large-molecules). I was wondering how to generate / obtain the input xyz files from that tutorial. I tried using the xyz files from sgml.org, however, those don't include the forces.

Thanks for the help.

ilyes319 commented 1 month ago

We obtained the input xyz from the same website http://www.sgdml.org/#datasets. When I download, they include the forces.