calculate_G4 and cutoff functions
Issue #15
resolved
I think that in the Behler fingerprint scheme, calculate_G4 is incorrect. According to Artirth:
http://pubs.acs.org/doi/suppl/10.1021/nl5005674/suppl_file/nl5005674_si_001.pdf
each term should be multiplied by the product of three cutoff functions. Our code looks like it is multiplying by the sum of the three cutoff functions.
I noticed a discontinuity when plotting an angular fingerprint term versus bond length (abruptly goes to zero as the bond length exceeds the cutoff threshold), and think this explains it.
Comments (2)
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reporter -
- changed status to resolved
This is now restored to original format of Behler.
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This became a problem here:
https://bitbucket.org/andrewpeterson/neural/commits/a4b518f776826611a6096dd3a7db2ca409fc65b7