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globus-labs / faster-molecular-hessians

Reduce the amount of computation needed for Hessians using machine learning
MIT License
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Assume that force is nonzero at zero displacement #4

Closed WardLT closed 10 months ago

WardLT commented 10 months ago

The "Linear" model assumes that forces are zero for the reference structure. That's not quite right. They are small and potentially enough that we should include them in the energy model.