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qm_property_calculation

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qm_property_calculation

2 contributors

History: 8 commits

t7morgen

figure added

2382dff about 1 year ago

__pycache__
exe update about 1 year ago
.gitattributes

1.68 kB

update exe about 1 year ago
.xyz

886 Bytes

figure added about 1 year ago
1A30.pdb

4.08 kB

vis about 1 year ago
GFN2all.cpp

6.88 kB

vis about 1 year ago
GFN2all.exe

6.96 MB
LFS

vis about 1 year ago
GFN2all_crd.cpp

6.89 kB

exe update about 1 year ago
GFN2all_crd.exe

6.96 MB
LFS

vis about 1 year ago
GFN2all_crd_update1.exe

6.96 MB
LFS

exe update about 1 year ago
README.md

262 Bytes

vis about 1 year ago
__init__.py

0 Bytes

vis about 1 year ago
app.py

11.7 kB

figure added about 1 year ago
cyclohexane.xyz

798 Bytes

vis about 1 year ago
dummy_struct.pdb

4.08 kB

colors etc about 1 year ago
dummy_struct.xyz

886 Bytes

figure added about 1 year ago
dummy_struct_dens.cub

4.37 MB

figure added about 1 year ago
geom_cyclohexane.xyz

798 Bytes

vis about 1 year ago
geometry.xyz

778 Bytes

vis about 1 year ago
main.py

3.22 kB

vis about 1 year ago
qm_atom_features.csv

479 Bytes

figure added about 1 year ago
requirements.txt

38 Bytes

added reqs about 1 year ago
requirements_full.txt

46 Bytes

vis about 1 year ago
runGFN2.py

19.7 kB

vis about 1 year ago
runGFN2_crd.txt

18.3 kB

vis about 1 year ago
run_gfn.py

20.5 kB

exe update about 1 year ago
testing_py3Dmol.ipynb

8.29 MB

vis about 1 year ago
thermodynamics.csv

115 kB

figure added about 1 year ago