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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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Rename and Re-explain Energy Models #2

Closed WardLT closed 10 months ago

WardLT commented 10 months ago

Refactor the "Linear" energy model to explain it fitting the PES as harmonic. I.e., that we are explaining the energy as a n-D harmonic function.

Rename function accordingly. Also make it so that we could fit forces if desired.