Nokimann

What are units and normalization factors in QM9 dataset?

3

I used the following code: ``` from jarvis.db.figshare import data d = data('qm9_std_jctc') ``` The 1st data in QM9 dataset obtained from JARVIS: ``` {'mu': -1.77790756800166, 'alpha': -7.59467417670514, 'HOMO': -6.71425764235072,...

Combination of certain sites of elements is not support in SUMO?

6

Let say the structure is site / element 1 / A 2 / A 3 / B 4 / B 5 / C 6 / C Could I extract figure...

Early stopping only works when save_checkpoint set True

1

The early stoping works if model.train(save_checkpoint=True, patience=1) The early stopping doesn't work if model.train(save_checkpoint=False, patience=1)

Understanding input module

1

Hi, I read your paper. Thank you, it looks so generic to extend to the higher orders. But one part is hard to understand for me. In figure 2 of...

Chem.Kekulize(mol) error

3

rdkit version: 2021.03.3 (didn't check in other versions) Doing `python get_vocab.py --ncpu 16 < aromatic.txt > vocab.txt` with aromatic SMILES, an error occurs because of Chem.Kekulize function. In chemutils.py, Before:...

get_band_structure_from_vasp_multiple_branches

1

### Python version PYthon 3.12.5 ### Pymatgen version 2024.8.9 ### Operating system version CentOS 7.6 ### Current behavior in pymatgen/io/vasp/output.py `get_band_structure_from_vasp_multiple_branches` `if os.path.isfile(f"{dir_name}/branch_0"):` ### Expected Behavior `get_band_structure_from_vasp_multiple_branches` the line `if...