SINGROUP/dscribe

Issues

• Molecular representations for bio-molecules

  #144 opened a month ago by CalmScout
  1

• SOAP_sparse=True

  #141 opened 2 months ago by mansoure37
  1

• SOAP descriptors of different species too similar?

  #58 opened 3 years ago by ryokbys
  8

• Segmentation fault in creation of SOAP descriptor

  #139 opened 3 months ago by OHANAN1
  3

• ACSF G5 values

  #138 opened 3 months ago by hmhoseini
  1

• Descriptor that recognizes each atom of the same species differently

  #110 opened 2 months ago by siddarthachar
  1

• MBTR

  #136 opened 2 months ago by mansoure37
  3

• Segmentation fault in SOAP for l_max > 9

  #131 opened 4 months ago by aminsakic
  2

• issue with "species"

  #135 opened 4 months ago by lundnguy
  2

• SOAP polynomial RBF error

  #133 opened 6 months ago by pujaltes
  3

• Similarity value is different between equivalent atoms

  #129 opened 6 months ago by Firaskigali
  5

• Analytic Integral of SH expansion coefficients

  #132 opened 6 months ago by hypefolder
  2

• ACSF.create cannot accept cartesian positions as "centers" parameter

  #121 opened 7 months ago by lophocinalis
  2

• Similarity based on Average kernel obtain deferent value between each atom and its replica atoms.

  #128 opened 7 months ago by Firaskigali
  1

• Numpy operations on sparsed derivatives

  #124 opened a year ago by VondrakMar
  5

• [Bug] Error in SOAP derivatives when using weighting.

  #113 opened a year ago by Mads-PeterVC
  2

• API compatibility is broken since 0696656

  #116 opened a year ago by link89
  1

• The example in README.md is not correct

  #112 opened a year ago by phys-chem
  1

• conda channel has no function for features' derivatives

  #86 opened a year ago by liudy02
  0

• Error with np.str (NumPy >= 1.24)

  #106 opened a year ago by jorisparet
  1

• Numerical SOAP derivatives for periodic systems

  #97 opened a year ago by Nilsgoe
  6

• Analytical derivatives of SOAP

  #95 opened a year ago by VondrakMar
  4

• Is it possible to parallelize `lmbtr.create` when working on one `ase.Atoms` object?

  #105 opened a year ago by ARostekMU
  3

• Identical geometry but similarity < 1

  #96 opened 2 years ago by lundnguy
  4

• Potential memory leak in MBTR

  #91 opened 2 years ago by braxtonowens
  2

• SOAP computation hangs when `calc` is not `None` in ASE trajectory

  #83 opened 2 years ago by tsitsvero
  2

• `CoulombMatrix(permutation="sorted_l2")` is not symmetric

  #89 opened 2 years ago by juntyr
  5

• Naming incosistency of rcut in SOAP and MBTR

  #90 opened 2 years ago by Petkomat
  2

• Memory leak when computing multiple SOAPs in the same script

  #69 opened 3 years ago by bbaillif
  6

• Descsize of ASCF

  #85 opened 2 years ago by zhuangyuan97
  1

• Issue with the Coulomb matrix descriptor

  #76 opened 2 years ago
  4

• Can dscribe encode the atom type not in the list as "unkown type" in acsf calculation?

  #84 opened 2 years ago by zjujdj
  2

• dscribe setup broken with py 3.10.1?

  #79 opened 2 years ago by ardunn
  2

• Please make dscribe available at conda-forge/osx-arm64 channel

  #80 opened 2 years ago by kaipuolamaki
  3

• AttributeError: 'SOAP' object has no attribute '_check_system_list'

  #73 opened 2 years ago by Iximiel
  4

• GNU compiler warnings

  #74 opened 3 years ago by ritwit
  1

• 'nan' value occur in acsf descriptors

  #70 opened 3 years ago by zjujdj
  8

• Feature vector - "feature names"

  #68 opened 3 years ago by materialsguy
  2

• SOAP derivatives symmetry issue?

  #63 opened 3 years ago by coolcodecamper
  7

• change default SOAP datatype to float64

  #66 opened 3 years ago by sandipde
  2

• Global similarity

  #67 opened 3 years ago by zdcao121
  3

• Dimensions of SOAP

  #65 opened 3 years ago by shinkiyohara
  3

• formula for SOAP power spectrum in the tutorial.

  #54 opened 3 years ago by negf
  5

• About the meaning of rcut in SOAP class

  #64 opened 3 years ago by shinkiyohara
  2

• Physical Meaning of SOAP feature ?

  #62 opened 3 years ago by lchaoyi
  2

• Issue when initializing SOAP instance

  #61 opened 3 years ago by rajathsalegame
  2

• API wishlist: convenience function to obtain all derivatives at once

  #56 opened 3 years ago by coolcodecamper
  3

• Unable to set n_jobs to -1

  #59 opened 3 years ago by rajathsalegame
  2

• installation error with pip

  #57 opened 3 years ago by beef-broccoli
  3

• Docs seem to be broken

  #55 opened 4 years ago by jdagdelen
  1