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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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Fit the Hessian matrix in an internal coordinate system #7

Closed WardLT closed 10 months ago

WardLT commented 1 year ago

So that we can avoid needing to learn that 5 or 6 eigenvalues of the Hessian matrix must be zero. See details here