Leif Jacobson

py-xtb and xtb report different solvation energies

3

I'm getting different solvation energies for water by using the xtb commandline interface and python interface. Input: ``` 3 O 0.000000 -0.000000 -0.066467 H 0.000000 0.758588 0.527436 H 0.000000 -0.798588...

3OB parameterization gives 6000 Hartree discontinuity for P-Cl distance at 2.04 A

1

**Describe the bug** 3OB parameterization gives 6000 Hartree discontinuity for P-Cl distance at 2.04 A. I'm not sure if this is a bug for a feature, I'm guessing an artifact...

SPICE does not appear in the 'machine learning' collection on QCArchive

2

Evidently there is a 'machine learning' 'tag' on QCArchive. It could increase visibility of your dataset. https://qcarchive.molssi.org/apps/ml_datasets/ These can also be found by this command `client.list_collections(tag="machine learning")` as described in...

About 150 conformations are missing key `mbis_charges`

3

Just an FYI, maybe doesn't need to be an issue. Most examples missing this key appear to be in the ion pairs set.

Implement k-points sampling

6

This could easily be a feature but I'm filing as an issue in case it's not. As a test I computed the cohesive energy of ammonia crystal (from the X23...

energy of supercell is inconsistent with converged kpoint mesh using dftb+

5

I'm filing this issue here as it seems likely that the issue originates with the tblite library. If you prefer I file this as a DFTB+ issues let me know...

### Python version 3.11.0 ### fairchem-core version 2.0.0 ### pytorch version 2.6.0 ### cuda version unimportant, using cpu ### Operating system version _No response_ ### Minimal example ```Python import glob...

Finite systems report stress

1

### Python version 3.11.0 ### fairchem-core version 2.0.0 ### pytorch version 2.6 ### cuda version doesn't matter ### Operating system version Linux ### Minimal example ```Python calc = FAIRChemCalculator("uma_sm.pt", "cpu",...