Comments (4)
Hi @VondrakMar,
Yes, the analytical derivatives are not currently available with this option. At the moment there are no plans for implementing them, but it may be possible if there are several requests for this. Currently, you can still get them by using method="numerical"
which will just be somewhat slower.
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Besides the method="analytical"
also periodic = True
seems not be available for soap.derivatives. I would be interested in both options.
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@Nilsgoe: Would numerical SOAP derivatives for periodic systems be OK for you? If so, could you create a new issue and we can continue discussion there.
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soap.derivatives(mol,method="analytical",attach=True)
now available in v2.0.0.
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Related Issues (20)
- Error with np.str (NumPy >= 1.24) HOT 1
- Descriptor that recognizes each atom of the same species differently HOT 1
- The example in README.md is not correct HOT 1
- [Bug] Error in SOAP derivatives when using weighting. HOT 2
- API compatibility is broken since 0696656 HOT 1
- ACSF.create cannot accept cartesian positions as "centers" parameter HOT 2
- Numpy operations on sparsed derivatives HOT 5
- Similarity based on Average kernel obtain deferent value between each atom and its replica atoms. HOT 1
- Similarity value is different between equivalent atoms HOT 5
- Segmentation fault in SOAP for l_max > 9 HOT 2
- Analytic Integral of SH expansion coefficients HOT 2
- SOAP polynomial RBF error HOT 3
- issue with "species" HOT 2
- MBTR HOT 3
- ACSF G5 values HOT 2
- Segmentation fault in creation of SOAP descriptor HOT 4
- SOAP_sparse=True HOT 2
- Molecular representations for bio-molecules HOT 1
- Can not Flatten CoulombMatrix HOT 3
- Inconsistency of Numerical SOAP Derivative with Finite-Difference Test HOT 2
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