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Use Dscribe's MBTR derivatives to accelerate hessian computation #10

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WardLT opened this issue Sep 13, 2023 · 1 comment

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WardLT commented Sep 13, 2023

We use numerical derivatives in the MBTR to get forces, which is slow. You can use the ones from MBTR, and there's an example showing how to do so.

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WardLT commented Dec 4, 2023

We need derivatives of energies wrt descriptors to make this work.

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