Search results

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

Status: Open.

#168 In SINGROUP/dscribe;

· Dreamingnoisy opened on Jun 16, 2026

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

Status: Open.

#166 In SINGROUP/dscribe;

· sylviancadars opened on Feb 17, 2026

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

Status: Open.

#165 In SINGROUP/dscribe;

· iawnix opened on Feb 2, 2026

Test failures with ase 3.26.0 due to missing _get_constraints

Status: Open.

#160 In SINGROUP/dscribe;

· sarahec opened on Aug 31, 2025

Analytical Derivatives for ASCF

Status: Open.

#155 In SINGROUP/dscribe;

· nodeterz opened on May 16, 2025

Not Unique SOAP element

Status: Open.

#153 In SINGROUP/dscribe;

· zbaibg opened on Apr 23, 2025

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

Status: Open.

#152 In SINGROUP/dscribe;

· ArmanVK opened on Mar 11, 2025

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

Status: Open.

#151 In SINGROUP/dscribe;

· alejandroarche opened on Feb 18, 2025

Similarity kernel implementation?

Status: Open.

#150 In SINGROUP/dscribe;

· alejandroarche opened on Dec 16, 2024

Numpy operations on sparsed derivatives

Status: Open.

#124 In SINGROUP/dscribe;

· VondrakMar opened on Aug 9, 2023

Potential memory leak in MBTR

Status: Open.

#91 In SINGROUP/dscribe;

· braxtonowens opened on Jul 19, 2022

SOAP computation hangs when calc is not None in ASE trajectory

Status: Open.

#83 In SINGROUP/dscribe;

· tsitsvero opened on Mar 8, 2022