Comments (2)
lauri-codes
commented on August 24, 2024
Hi @hypefolder!
We do indeed have this in the Supplementary Information of our latest paper, here is a direct link to the zip file containing the PDF. The important part is in S3 (Smooth Overlap of Atomic Positions (SOAP) with Gaussian type orbital (GTO) radial basis).
In this document I tried to explain the process as best as I could, but at least for me, it is still very complicated... But I do hope that this document gets you started.
-Lauri
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hypefolder
commented on August 24, 2024
Hello Lauri,
Thank you very much for the link; I completely missed your latest paper.
The supplementary information is very clear, I have not seen anybody else go into this much detail and it is much appreciated 😄.
Best,
hypefolder
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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
- 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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