Numerical SOAP derivatives for periodic systems

Question

Numerical SOAP derivatives for periodic systems

Nilsgoe opened this issue 2 years ago · 6 comments

Hi,
as mentioned in issuer #95, for deriv , desc = soap.derivatives(mol, ... ) the option of calculating SOAP derivatives for periodic systems periodic = True is currently not available. I would be interested in this option and hoped it could be added in the future.

Answer 1 · 2022-11-05T09:48:56.000Z

Hi,
Thank you for the suggestion. We will see what we can do, and try to get back to you in a few weeks.

Answer 2 · 2022-11-21T12:03:49.000Z

We have made a plan to implement soap derivatives, both numerical and analytical, on periodic systems (with some constraints). We will make an effort to finish it by the end of this year.

Answer 3 · 2023-01-30T10:14:17.000Z

Hi,
I want to train the nn potential to predict energy and force for materials. However, when periodic = True, and the derivatives are not realized. So, I hope the derivatives can be applied for materials in the future

Answer 4 · 2023-05-12T10:04:08.000Z

Hey, would it be possible to use numerical derivatives for periodic systems if the lines 706 - 709 are deleted? I had tried it, and it worked, but I am not sure if I am not missing something

Answer 5 · 2023-05-12T11:27:12.000Z

Could you try installing directly from branch v2.0.0? The numerical derivatives for periodic systems are implemented there, and will be made into a new release soon.

Answer 6 · 2023-05-16T17:43:35.000Z

Now available in v2.0.0