Hugging Face
Models
Datasets
Spaces
Posts
Docs
Solutions
Pricing
Log In
Sign Up
Spaces:
MISATO-dataset
/
qm_property_calculation
like
2
Sleeping
App
Files
Files
Community
main
qm_property_calculation
2 contributors
History:
10 commits
t7morgen
requirements
657684d
3 months ago
__pycache__
requirements
3 months ago
.gitattributes
1.68 kB
update exe
11 months ago
.xyz
886 Bytes
requirements
3 months ago
1A30.pdb
4.08 kB
vis
11 months ago
GFN2all.cpp
6.88 kB
vis
11 months ago
GFN2all.exe
6.96 MB
LFS
vis
11 months ago
GFN2all_crd.cpp
6.89 kB
exe update
11 months ago
GFN2all_crd.exe
6.96 MB
LFS
vis
11 months ago
GFN2all_crd_update1.exe
6.96 MB
LFS
exe update
11 months ago
README.md
262 Bytes
vis
11 months ago
__init__.py
pickle
0 Bytes
vis
11 months ago
app.py
9.74 kB
thermo
11 months ago
cyclohexane.xyz
798 Bytes
vis
11 months ago
dummy_struct.pdb
4.08 kB
colors etc
11 months ago
dummy_struct.xyz
778 Bytes
requirements
3 months ago
dummy_struct_dens.cub
4 MB
requirements
3 months ago
geom_cyclohexane.xyz
798 Bytes
vis
11 months ago
geometry.xyz
778 Bytes
vis
11 months ago
main.py
3.22 kB
vis
11 months ago
qm_atom_features.csv
479 Bytes
figure added
11 months ago
requirements.txt
68 Bytes
requirements
3 months ago
requirements_full.txt
46 Bytes
vis
11 months ago
runGFN2.py
19.7 kB
vis
11 months ago
runGFN2_crd.txt
18.3 kB
vis
11 months ago
run_gfn.py
20.5 kB
exe update
11 months ago
testing_py3Dmol.ipynb
8.29 MB
vis
11 months ago
thermodynamics.csv
115 kB
figure added
11 months ago