ShiftML_poly.zip
ShiftML_poly
.DS_Store
6.1 kB
.ipynb_checkpoints
AZD
.ipynb_checkpoints
AZD_QuantumEspresso-checkpoint.xyz
114.2 kB
AZD_QuantumEspresso_0001-checkpoint.cs
607 Bytes
AZD_QuantumEspresso_0003-checkpoint.cs
617 Bytes
AZD_QuantumEspresso_0004-checkpoint.cs
612 Bytes
AZD_QuantumEspresso_0005-checkpoint.cs
616 Bytes
AZD_QuantumEspresso_0012-checkpoint.cs
612 Bytes
AZD_QuantumEspresso_0013-checkpoint.cs
610 Bytes
0001.cif
7.4 kB
0002.cif
14.2 kB
0003.cif
14.2 kB
0004.cif
14.2 kB
0005.cif
14.2 kB
0006.cif
14.2 kB
0007.cif
14.2 kB
0008.cif
7.4 kB
0009.cif
14.2 kB
0010.cif
14.2 kB
AZD_QuantumEspresso.xyz
114.2 kB
AZD_QuantumEspresso_0001.cs
607 Bytes
AZD_QuantumEspresso_0003.cs
617 Bytes
AZD_QuantumEspresso_0004.cs
612 Bytes
AZD_QuantumEspresso_0005.cs
616 Bytes
AZD_QuantumEspresso_0006.cs
612 Bytes
AZD_QuantumEspresso_0007.cs
613 Bytes
AZD_QuantumEspresso_0009.cs
617 Bytes
AZD_QuantumEspresso_0010.cs
612 Bytes
AZD_QuantumEspresso_0012.cs
612 Bytes
AZD_QuantumEspresso_0013.cs
610 Bytes
AZD5718
.ipynb_checkpoints
AZD5718_candidates-checkpoint.xyz
103.6 kB
0001.cif
13.6 kB
0002.cif
7.1 kB
0003.cif
7.1 kB
0004.cif
13.6 kB
0005.cif
13.6 kB
0006.cif
13.6 kB
0007.cif
13.6 kB
0008.cif
7.1 kB
0009.cif
7.1 kB
0010.cif
13.6 kB
AZD5718_candidates.xyz
135.6 kB
Cocaine
.ipynb_checkpoints
cocaine_QuantumEspresso-checkpoint.xyz
216.8 kB
cocaine_QuantumEspresso_0011-checkpoint.cs
414 Bytes
cocaine_QuantumEspresso_0016-checkpoint.cs
413 Bytes
0001.cif
5.3 kB
0002.cif
10.0 kB
0003.cif
10.0 kB
0004.cif
10.0 kB
0005.cif
5.3 kB
0006.cif
10.0 kB
0007.cif
10.0 kB
0008.cif
10.0 kB
0009.cif
5.3 kB
0010.cif
10.0 kB
0011.cif
10.0 kB
0012.cif
10.0 kB
0013.cif
5.3 kB
0014.cif
10.0 kB
0015.cif
10.0 kB
0016.cif
5.3 kB
0017.cif
10.0 kB
0018.cif
5.3 kB
0019.cif
10.0 kB
0020.cif
10.0 kB
0021.cif
10.0 kB
0022.cif
5.3 kB
0023.cif
10.0 kB
0024.cif
10.0 kB
0025.cif
10.0 kB
0026.cif
10.0 kB
0027.cif
5.3 kB
0028.cif
5.3 kB
0029.cif
10.0 kB
cocaine_QuantumEspresso.xyz
216.8 kB
cocaine_QuantumEspresso_0001.cs
416 Bytes
cocaine_QuantumEspresso_0002.cs
416 Bytes
cocaine_QuantumEspresso_0003.cs
415 Bytes
cocaine_QuantumEspresso_0004.cs
418 Bytes
cocaine_QuantumEspresso_0005.cs
414 Bytes
cocaine_QuantumEspresso_0006.cs
415 Bytes
cocaine_QuantumEspresso_0007.cs
414 Bytes
cocaine_QuantumEspresso_0008.cs
411 Bytes
cocaine_QuantumEspresso_0009.cs
417 Bytes
cocaine_QuantumEspresso_0010.cs
416 Bytes
cocaine_QuantumEspresso_0011.cs
414 Bytes
cocaine_QuantumEspresso_0012.cs
417 Bytes
cocaine_QuantumEspresso_0013.cs
415 Bytes
cocaine_QuantumEspresso_0014.cs
416 Bytes
cocaine_QuantumEspresso_0016.cs
413 Bytes
cocaine_QuantumEspresso_0017.cs
412 Bytes
cocaine_QuantumEspresso_0018.cs
415 Bytes
cocaine_QuantumEspresso_0019.cs
413 Bytes
cocaine_QuantumEspresso_0020.cs
417 Bytes
cocaine_QuantumEspresso_0021.cs
414 Bytes
cocaine_QuantumEspresso_0022.cs
412 Bytes
cocaine_QuantumEspresso_0023.cs
417 Bytes
cocaine_QuantumEspresso_0024.cs
413 Bytes
cocaine_QuantumEspresso_0025.cs
417 Bytes
cocaine_QuantumEspresso_0026.cs
413 Bytes
cocaine_QuantumEspresso_0027.cs
417 Bytes
cocaine_QuantumEspresso_0028.cs
418 Bytes
cocaine_QuantumEspresso_0029.cs
416 Bytes
cocaine_QuantumEspresso_0030.cs
416 Bytes
correct_candidate.cif
5.3 kB
__MACOSX
ShiftML_poly
._.DS_Store
120 Bytes
AZD
._0001.cif
276 Bytes
AZD5718
._0001.cif
276 Bytes
._AZD5718_candidates.xyz
176 Bytes
Cocaine
._0001.cif
276 Bytes
._0002.cif
220 Bytes
._0003.cif
220 Bytes
._0004.cif
220 Bytes
._0005.cif
220 Bytes
._0006.cif
220 Bytes
._0007.cif
276 Bytes
._0008.cif
220 Bytes
._0009.cif
220 Bytes
._0010.cif
220 Bytes
._0011.cif
220 Bytes
._0012.cif
220 Bytes
._0013.cif
220 Bytes
._0014.cif
220 Bytes
._0015.cif
220 Bytes
._0016.cif
220 Bytes
._0017.cif
220 Bytes
._0018.cif
220 Bytes
._0019.cif
220 Bytes
._0020.cif
220 Bytes
._0021.cif
220 Bytes
._0022.cif
220 Bytes
._0023.cif
220 Bytes
._0024.cif
220 Bytes
._0025.cif
220 Bytes
._0026.cif
220 Bytes
._0027.cif
220 Bytes
._0028.cif
220 Bytes
._0029.cif
220 Bytes
._cocaine_QuantumEspresso.xyz
176 Bytes
._cocaine_QuantumEspresso_0001.cs
276 Bytes
._correct_candidate.cif
276 Bytes