KE_MM_arXiv_2412.00951.zip
Al_Triazole-3-thiol_qiskit_adaptVQE
.DS_Store
6.1 kB
0_classical_calculations
.DS_Store
8.2 kB
0_Al_slab_Triazole-3-thiol_generation
Al_slab_triazole_generator.py
3.3 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.png
828.6 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
6.8 kB
1_geometry_optimization
.DS_Store
6.1 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
6.8 kB
command.txt
103 Bytes
run.out
1.1 kB
use_orb.py
7.6 kB
2_supercell
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.8 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.8 MB
Al111_active_space.inp
2.3 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
12.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
145.9 kB
nohup.out
549 Bytes
python_output.log
348.7 kB
quantum_calculation_results.json
23.2 kB
run.log
223 Bytes
run.sh
845 Bytes
3_Al
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.4 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.4 MB
Al111_active_space.inp
2.3 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
11.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
105.0 kB
nohup.out
870 Bytes
python_output.log
348.7 kB
quantum_calculation_results.json
23.1 kB
run.log
223 Bytes
run.sh
845 Bytes
4_inhibitor
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
71.8 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
71.8 kB
Al111_active_space.inp
2.3 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
1.5 kB
client-vqe-ucc.py
16.3 kB
cp2k.log
99.3 kB
nohup.out
917 Bytes
python_output.log
24.6 kB
quantum_calculation_results.json
23.2 kB
run.log
456 Bytes
run.sh
845 Bytes
analysis.ipynb
4.4 kB
1_visualization
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
12.4 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0_side.png
2.9 MB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0_side.svg
1.9 MB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0_top.png
4.8 MB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0_top.svg
3.4 MB
triazole-3-thiol supercell - visualizations.png
228.3 kB
triazole-3-thiol supercell - visualizations.svg
351.9 kB
2_supercell
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.8 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.8 MB
Al111_active_space.inp
2.8 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
12.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
154.6 kB
nohup.out
549 Bytes
python_output.log
348.7 kB
quantum_calculation_results.json
23.2 kB
run.log
138 Bytes
run.sh
1.3 kB
3_Al
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.4 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.4 MB
Al111_active_space.inp
2.8 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
11.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
112.2 kB
nohup.out
528 Bytes
python_output.log
348.7 kB
quantum_calculation_results.json
23.1 kB
run.log
138 Bytes
run.sh
1.3 kB
4_inhibitor
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
71.8 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
71.8 kB
Al111_active_space.inp
2.8 kB
al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
1.5 kB
client-vqe-ucc.py
16.3 kB
cp2k.log
106.0 kB
nohup.out
917 Bytes
python_output.log
62.3 kB
quantum_calculation_results.json
23.2 kB
run.log
371 Bytes
run.sh
1.3 kB
analysis.ipynb
4.4 kB
Al_triazole_qiskit_adaptVQE
.DS_Store
6.1 kB
0_classical_calculations
.DS_Store
8.2 kB
0_Al_slab_triazole_generation
Al_slab_triazole_generator.py
3.3 kB
al_slab_with_triazole_4x4x6_v10.0.png
819.4 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
6.7 kB
1_geometry_optimization
.DS_Store
6.1 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
6.7 kB
command.txt
95 Bytes
run.out
652 Bytes
use_orb.py
7.6 kB
2_supercell
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.7 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.7 MB
Al111_active_space.inp
2.2 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
12.3 kB
cp2k.log
132.8 kB
run.log
29 Bytes
run.sh
1.3 kB
3_Al
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.4 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.4 MB
Al111_active_space.inp
2.2 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
11.4 kB
cp2k.log
105.0 kB
run.log
85 Bytes
run.sh
845 Bytes
4_inhibitor
Al111_4x4_active_space_adsorbate-RESTART.wfn
53.4 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
53.4 kB
Al111_active_space.inp
2.2 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
1.3 kB
client-vqe-ucc.py
16.3 kB
cp2k.log
89.5 kB
run.log
29 Bytes
run.sh
1.3 kB
classical_analysis.ipynb
3.2 kB
1_visualization
al_slab_with_triazole_4x4x6_v10.0.svg
2.0 MB
al_slab_with_triazole_4x4x6_v10.0.xyz
12.3 kB
al_slab_with_triazole_4x4x6_v10.0_top.svg
3.5 MB
triazole supercell - visualizations.png
229.9 kB
triazole supercell - visualizations.svg
346.4 kB
2_supercell
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.7 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.7 MB
Al111_active_space.inp
2.7 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
12.3 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
141.6 kB
nohup.out
495 Bytes
python_output.log
348.7 kB
quantum_calculation_results.json
23.1 kB
run.log
204 Bytes
run.sh
1.3 kB
3_Al
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.4 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.4 MB
Al111_active_space.inp
2.7 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
11.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
112.1 kB
nohup.out
504 Bytes
python_output.log
350.3 kB
quantum_calculation_results.json
23.2 kB
run.log
328 Bytes
run.sh
1.3 kB
4_inhibitor
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
53.4 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
53.4 kB
Al111_active_space.inp
2.6 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
1.3 kB
client-vqe-ucc.py
16.3 kB
cp2k.log
96.2 kB
python_output.log
53.0 kB
quantum_calculation_results.json
23.0 kB
run.log
233 Bytes
run.sh
1.3 kB
analysis.ipynb
4.4 kB
Al_triazole_qiskit_onlyVQE
.DS_Store
6.1 kB
2_supercell
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.7 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.7 MB
Al111_active_space.inp
2.7 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
12.3 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
142.4 kB
nohup.out
1.4 kB
python_output.log
7.3 MB
quantum_calculation_results.json
27.5 kB
run.log
804 Bytes
run.sh
1.3 kB
3_Al
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
2.4 MB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
2.4 MB
Al111_active_space.inp
2.7 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
11.4 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
113.3 kB
nohup.out
2.1 kB
python_output.log
6.5 MB
quantum_calculation_results.json
27.2 kB
run.log
921 Bytes
run.sh
1.3 kB
4_inhibitor
Al111_4x4_active_space_adsorbate-1_0.fcidump
5.5 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn
53.4 kB
Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
53.4 kB
Al111_active_space.inp
2.7 kB
al_slab_with_triazole_4x4x6_v10.0.xyz
1.3 kB
client-vqe-ucc.py
15.0 kB
cp2k.log
93.1 kB
nohup.out
1.8 kB
python_output.log
1.3 MB
quantum_calculation_results.json
27.4 kB
run.log
1.1 kB
run.sh
1.3 kB
analysis.ipynb
4.4 kB
README.md
5.0 kB
__MACOSX
._Al_Triazole-3-thiol_qiskit_adaptVQE
163 Bytes
._Al_triazole_qiskit_adaptVQE
163 Bytes
._Al_triazole_qiskit_onlyVQE
163 Bytes
._README.md
408 Bytes
Al_Triazole-3-thiol_qiskit_adaptVQE
._.DS_Store
120 Bytes
._0_classical_calculations
163 Bytes
._1_visualization
163 Bytes
._2_supercell
163 Bytes
._3_Al
163 Bytes
._4_inhibitor
163 Bytes
._analysis.ipynb
163 Bytes
0_classical_calculations
._.DS_Store
120 Bytes
._0_Al_slab_Triazole-3-thiol_generation
163 Bytes
._1_geometry_optimization
163 Bytes
._2_supercell
163 Bytes
._3_Al
163 Bytes
._4_inhibitor
163 Bytes
._analysis.ipynb
163 Bytes
0_Al_slab_Triazole-3-thiol_generation
._Al_slab_triazole_generator.py
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.png
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
1_geometry_optimization
._.DS_Store
120 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._command.txt
163 Bytes
._run.out
163 Bytes
._use_orb.py
163 Bytes
2_supercell
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
3_Al
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
4_inhibitor
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
1_visualization
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
219 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0_side.png
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0_side.svg
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0_top.png
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0_top.svg
163 Bytes
._triazole-3-thiol supercell - visualizations.png
2.2 kB
._triazole-3-thiol supercell - visualizations.svg
432 Bytes
2_supercell
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
3_Al
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
4_inhibitor
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_Triazole-3-thiol_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
Al_triazole_qiskit_adaptVQE
._.DS_Store
120 Bytes
._0_classical_calculations
163 Bytes
._1_visualization
163 Bytes
._2_supercell
163 Bytes
._3_Al
163 Bytes
._4_inhibitor
163 Bytes
._analysis.ipynb
163 Bytes
0_classical_calculations
._.DS_Store
120 Bytes
._0_Al_slab_triazole_generation
163 Bytes
._1_geometry_optimization
163 Bytes
._2_supercell
163 Bytes
._3_Al
163 Bytes
._4_inhibitor
163 Bytes
._classical_analysis.ipynb
163 Bytes
0_Al_slab_triazole_generation
._Al_slab_triazole_generator.py
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.png
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
1_geometry_optimization
._.DS_Store
120 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._command.txt
163 Bytes
._run.out
163 Bytes
._use_orb.py
163 Bytes
2_supercell
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._cp2k.log
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
3_Al
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._cp2k.log
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
4_inhibitor
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
1_visualization
._al_slab_with_triazole_4x4x6_v10.0.svg
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
219 Bytes
._al_slab_with_triazole_4x4x6_v10.0_top.svg
163 Bytes
._triazole supercell - visualizations.png
2.2 kB
._triazole supercell - visualizations.svg
432 Bytes
2_supercell
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
3_Al
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
._nohup.out
163 Bytes
._python_output.log
163 Bytes
._quantum_calculation_results.json
163 Bytes
._run.log
163 Bytes
._run.sh
163 Bytes
4_inhibitor
._Al111_4x4_active_space_adsorbate-1_0.fcidump
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
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Al_triazole_qiskit_onlyVQE
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2_supercell
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._Al111_4x4_active_space_adsorbate-RESTART.wfn
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._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
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3_Al
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163 Bytes
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4_inhibitor
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163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn
163 Bytes
._Al111_4x4_active_space_adsorbate-RESTART.wfn.bak-1
163 Bytes
._Al111_active_space.inp
163 Bytes
._al_slab_with_triazole_4x4x6_v10.0.xyz
163 Bytes
._client-vqe-ucc.py
163 Bytes
._cp2k.log
163 Bytes
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._python_output.log
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._quantum_calculation_results.json
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._run.log
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._run.sh
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