Issues

• Retrieved l=0 channel SOAP features are not the same with lmax=0 features

  SINGROUP/dscribe#168 · Filter by author Dreamingnoisy opened on Jun 16, 2026

• get_location raises ValueError: The following atomic numbers are not defined for this descriptor

  SINGROUP/dscribe#166 · Filter by author sylviancadars opened on Feb 17, 2026
  1

• Use only one of "momenta" and "velocities".

  SINGROUP/dscribe#165 · Filter by author iawnix opened on Feb 2, 2026
  3

• Test failures with ase 3.26.0 due to missing _get_constraints

  SINGROUP/dscribe#160 · Filter by author sarahec opened on Aug 31, 2025

• Analytical Derivatives for ASCF

  SINGROUP/dscribe#155 · Filter by author nodeterz opened on May 16, 2025
  1

• Not Unique SOAP element

  SINGROUP/dscribe#153 · Filter by author zbaibg opened on Apr 23, 2025

• Unable to download scribe v1.2.2 through either pip or anaconda for MBTR

  SINGROUP/dscribe#152 · Filter by author ArmanVK opened on Mar 11, 2025

• Should I normalize SOAP vectors before applying kernels? Also getting 'ValueError: Input X contains NaN.'

  SINGROUP/dscribe#151 · Filter by author alejandroarche opened on Feb 18, 2025
  2

• Similarity kernel implementation?

  SINGROUP/dscribe#150 · Filter by author alejandroarche opened on Dec 16, 2024
  1

• Numpy operations on sparsed derivatives

  SINGROUP/dscribe#124 · Filter by author VondrakMar opened on Aug 9, 2023
  5

• Potential memory leak in MBTR

  SINGROUP/dscribe#91 · Filter by author braxtonowens opened on Jul 19, 2022
  2

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

  SINGROUP/dscribe#83 · Filter by author tsitsvero opened on Mar 8, 2022
  2

• GNU compiler warnings

  SINGROUP/dscribe#74 · Filter by author ritwit opened on Nov 20, 2021
  1

• Feature vector - "feature names"

  SINGROUP/dscribe#68 · Filter by author materialsguy opened on Aug 13, 2021
  2

• Allow changing descriptor setup through python properties

  enhancement
  SINGROUP/dscribe#9 · Filter by author lauri-codes opened on Jan 10, 2019