Andrew-S-Rosen/QMOF
The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.
PythonMIT
Issues
- 4
- 2
List of CSD refcodes reference in the paper
#31 opened by flxmr - 13
Issues encountered while parsing CIF
#19 opened by YuanbinLiu - 0
atom_init.json: La/Ac/Lu/Lr
#30 opened by Andrew-S-Rosen - 1
Some GMOFs have missing H
#29 opened by Andrew-S-Rosen - 1
Update CHGCARs for v10
#28 opened by Andrew-S-Rosen - 1
EDIFF for 185 structures
#27 opened by Andrew-S-Rosen - 1
'COO' object has no attribute 'format'
#24 opened by YuanbinLiu - 0
Deduplicater script crashes on JSONs
#23 opened by Andrew-S-Rosen - 2
Figshare Link is Down
#22 opened by Andrew-S-Rosen - 1
CHGCAR filenames
#21 opened by Andrew-S-Rosen - 1
ConQuest Python script filename
#20 opened by Andrew-S-Rosen - 3
- 4
Pymatgen import error with OFM
#17 opened by Andrew-S-Rosen - 1
Bug with get_subset_data.py
#14 opened by Andrew-S-Rosen - 1
Dimensonality typo
#12 opened by Andrew-S-Rosen - 1
Switch to openpyxl for xlsx reader in v4
#10 opened by Andrew-S-Rosen - 1
Stoichiometric-120 interactive UMAP issue
#13 opened by Andrew-S-Rosen - 1
- 1
- 1
Make CHGCARs more accessible
#7 opened by Andrew-S-Rosen - 1
Add .json files
#8 opened by Andrew-S-Rosen - 1
Add a .csv of non-DFT property data
#6 opened by Andrew-S-Rosen - 1
- 4
- 1
- 2