Comments (4)
lauri-codes
commented on June 24, 2024
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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Nilsgoe
commented on June 24, 2024
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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lauri-codes
commented on June 24, 2024
@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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lauri-codes
commented on June 24, 2024
soap.derivatives(mol,method="analytical",attach=True) now available in v2.0.0.
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Related Issues (20)
- Is it possible to parallelize `lmbtr.create` when working on one `ase.Atoms` object? HOT 3
- 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
- `CoulombMatrix(permutation="sorted_l2")` is not symmetric HOT 5
- Naming incosistency of rcut in SOAP and MBTR HOT 2
- Potential memory leak in MBTR HOT 2
- Identical geometry but similarity < 1 HOT 4
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