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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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Have energy models produce probability distribution of Hessians #36

Closed WardLT closed 9 months ago

WardLT commented 9 months ago

@meschw04 is basing his active learning strategies off a probability distribution of the Hessian parameters. Make it easy for him to get those distributions