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qm_property_calculation

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qm_property_calculation

33.8 MB

2 contributors

History: 9 commits

t7morgen

thermo

d5bad3a about 2 years ago

__pycache__
exe update about 2 years ago
.gitattributes
1.68 kB

update exe about 2 years ago
.xyz
886 Bytes

figure added about 2 years ago
1A30.pdb
4.08 kB

vis about 2 years ago
GFN2all.cpp
6.88 kB

vis about 2 years ago
GFN2all.exe
6.96 MB
xet

vis about 2 years ago
GFN2all_crd.cpp
6.89 kB

exe update about 2 years ago
GFN2all_crd.exe
6.96 MB
xet

vis about 2 years ago
GFN2all_crd_update1.exe
6.96 MB
xet

exe update about 2 years ago
README.md
262 Bytes

vis about 2 years ago
__init__.py
0 Bytes

vis about 2 years ago
app.py
9.74 kB

thermo about 2 years ago
cyclohexane.xyz
798 Bytes

vis about 2 years ago
dummy_struct.pdb
4.08 kB

colors etc about 2 years ago
dummy_struct.xyz
886 Bytes

figure added about 2 years ago
dummy_struct_dens.cub
4.37 MB

thermo about 2 years ago
geom_cyclohexane.xyz
798 Bytes

vis about 2 years ago
geometry.xyz
778 Bytes

vis about 2 years ago
main.py
3.22 kB

vis about 2 years ago
qm_atom_features.csv
479 Bytes

figure added about 2 years ago
requirements.txt
38 Bytes

added reqs about 2 years ago
requirements_full.txt
46 Bytes

vis about 2 years ago
runGFN2.py
19.7 kB

vis about 2 years ago
runGFN2_crd.txt
18.3 kB

vis about 2 years ago
run_gfn.py
20.5 kB

exe update about 2 years ago
testing_py3Dmol.ipynb
8.29 MB

vis about 2 years ago
thermodynamics.csv
115 kB

figure added about 2 years ago