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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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Explore saddle points #24

Open WardLT opened 12 months ago

WardLT commented 12 months ago

See if we get negative frequencies in the proper directions for saddle points.

WardLT commented 12 months ago

Similarly, we could see if the approximate Hessians are able to identify the same "weak" bonds from the low frequencies (100 1/cm or less)