Andrew-S-Rosen QMOF issues

Andrew-S-Rosen / QMOF

The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.

MIT License

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about the atom_fea

#39 xiaowangfeng closed 1 week ago
6
about the qmof.json

#38 xiaowangfeng closed 4 months ago
4
properties = dict(sorted(struct.site_properties.items())) # fetch site properties出现错误 struct = Structure.from_dict(entry["structure"]) # Pymatgen structure KeyError: 'structure'

#37 xiaowangfeng closed 4 months ago
2
Add MACE-MP to readme list "Papers using QMOF"

#36 janosh closed 5 months ago
1
Sourcery refactored main branch

#34 sourcery-ai[bot] closed 1 year ago
0
Sourcery Starbot ⭐ refactored arosen93/QMOF

#33 SourceryAI closed 1 year ago
0
process the MOF_data to get the file of opt-geometries.xyz

#32 fei-wang-1314 closed 1 year ago
4
List of CSD refcodes reference in the paper

#31 flxmr closed 1 year ago
2
atom_init.json: La/Ac/Lu/Lr

#30 Andrew-S-Rosen closed 3 years ago
0
Some GMOFs have missing H

#29 Andrew-S-Rosen closed 3 years ago
1
Update CHGCARs for v10

#28 Andrew-S-Rosen closed 3 years ago
1
EDIFF for 185 structures

#27 Andrew-S-Rosen closed 3 years ago
1
'COO' object has no attribute 'format'

#24 YuanbinLiu closed 3 years ago
1
Deduplicater script crashes on JSONs

#23 Andrew-S-Rosen closed 3 years ago
0
Figshare Link is Down

#22 Andrew-S-Rosen closed 3 years ago
2
CHGCAR filenames

#21 Andrew-S-Rosen closed 3 years ago
1
ConQuest Python script filename

#20 Andrew-S-Rosen closed 3 years ago
1
Issues encountered while parsing CIF

#19 YuanbinLiu closed 3 years ago
13
The code to generate the atom_init.json file is missing

#18 YuanbinLiu closed 3 years ago
3
Pymatgen import error with OFM

#17 Andrew-S-Rosen closed 3 years ago
4
Bug with get_subset_data.py

#14 Andrew-S-Rosen closed 3 years ago
1
Stoichiometric-120 interactive UMAP issue

#13 Andrew-S-Rosen closed 3 years ago
1
Dimensonality typo

#12 Andrew-S-Rosen closed 3 years ago
1
Update naming convention for v4: CSD-####-opt --> QMOF-####-opt

#11 Andrew-S-Rosen closed 3 years ago
1
Switch to openpyxl for xlsx reader in v4

#10 Andrew-S-Rosen closed 3 years ago
1
Update machine learning scripts for v3+

#9 Andrew-S-Rosen closed 3 years ago
1
Add .json files

#8 Andrew-S-Rosen closed 3 years ago
1
Make CHGCARs more accessible

#7 Andrew-S-Rosen closed 3 years ago
1
Add a .csv of non-DFT property data

#6 Andrew-S-Rosen closed 3 years ago
1
Filename clarification with erroneously named opt-ddec6-magmoms.xlsx

#5 Andrew-S-Rosen closed 3 years ago
1
Prepare for v2 and do some restructuring

#3 Andrew-S-Rosen closed 3 years ago
1
Make GitHub repo more amenable to user contributions

#2 Andrew-S-Rosen closed 3 years ago
4
slightly better default for `refcode_path` in `xyz_to_cif.py` in the zip.

#1 kjappelbaum closed 3 years ago
2