reference-data.zip
data
GIPAW_experimental_benchmark
C
.DS_Store
14.3 kB
ADENOS12_pbe-d3bj
ADENOS12_pbe-d3bj.cif
3.1 kB
ADENOS12_pbe-d3bj.nmr.in
105 Bytes
ADENOS12_pbe-d3bj.nmr.out
127.6 kB
ADENOS12_pbe-d3bj.scf.in
2.6 kB
ADENOS12_pbe-d3bj.scf.out
82.3 kB
ADENOS12_pbe-d3bj_DFT_shields.npy
640 Bytes
ADENOS12_pbe-d3bj_scf.nmr.magres
12.4 kB
slurm-34748491.out
0 Bytes
ASPARM03_pbe-d3bj
ASPARM03_pbe-d3bj.cif
2.5 kB
ASPARM03_pbe-d3bj.nmr.in
105 Bytes
ASPARM03_pbe-d3bj.nmr.out
155.9 kB
ASPARM03_pbe-d3bj.scf.in
3.1 kB
ASPARM03_pbe-d3bj.scf.out
90.2 kB
ASPARM03_pbe-d3bj_DFT_shields.npy
768 Bytes
ASPARM03_pbe-d3bj_scf.nmr.magres
15.3 kB
slurm-34748492.out
0 Bytes
FRUCTO02_pbe-d3bj
FRUCTO02_pbe-d3bj.cif
2.6 kB
FRUCTO02_pbe-d3bj.nmr.in
105 Bytes
FRUCTO02_pbe-d3bj.nmr.out
184.7 kB
FRUCTO02_pbe-d3bj.scf.in
3.5 kB
FRUCTO02_pbe-d3bj.scf.out
101.6 kB
FRUCTO02_pbe-d3bj_DFT_shields.npy
896 Bytes
FRUCTO02_pbe-d3bj_scf.nmr.magres
18.3 kB
slurm-34748493.out
0 Bytes
GLUTAM01_pbe-d3bj
GLUTAM01_pbe-d3bj.cif
5.6 kB
GLUTAM01_pbe-d3bj.nmr.in
105 Bytes
GLUTAM01_pbe-d3bj.nmr.out
157.1 kB
GLUTAM01_pbe-d3bj.scf.in
3.1 kB
GLUTAM01_pbe-d3bj.scf.out
97.3 kB
GLUTAM01_pbe-d3bj_DFT_shields.npy
768 Bytes
GLUTAM01_pbe-d3bj_scf.nmr.magres
15.3 kB
slurm-34748494.out
0 Bytes
GLYCIN29_pbe-d3bj
GLYCIN29_pbe-d3bj.cif
1.9 kB
GLYCIN29_pbe-d3bj.nmr.in
105 Bytes
GLYCIN29_pbe-d3bj.nmr.out
85.5 kB
GLYCIN29_pbe-d3bj.scf.in
1.9 kB
GLYCIN29_pbe-d3bj.scf.out
74.9 kB
GLYCIN29_pbe-d3bj_DFT_shields.npy
448 Bytes
GLYCIN29_pbe-d3bj_scf.nmr.magres
7.9 kB
slurm-34748495.out
0 Bytes
HXACAN09_pbe-d3bj
HXACAN09_pbe-d3bj.cif
1.9 kB
HXACAN09_pbe-d3bj.nmr.in
105 Bytes
HXACAN09_pbe-d3bj.nmr.out
155.9 kB
HXACAN09_pbe-d3bj.scf.in
3.1 kB
HXACAN09_pbe-d3bj.scf.out
91.5 kB
HXACAN09_pbe-d3bj_DFT_shields.npy
768 Bytes
HXACAN09_pbe-d3bj_scf.nmr.magres
15.3 kB
slurm-34748496.out
0 Bytes
LALNIN12_pbe-d3bj
LALNIN12_pbe-d3bj.cif
2.0 kB
LALNIN12_pbe-d3bj.nmr.in
105 Bytes
LALNIN12_pbe-d3bj.nmr.out
105.3 kB
LALNIN12_pbe-d3bj.scf.in
2.3 kB
LALNIN12_pbe-d3bj.scf.out
71.9 kB
LALNIN12_pbe-d3bj_DFT_shields.npy
544 Bytes
LALNIN12_pbe-d3bj_scf.nmr.magres
10.1 kB
slurm-34748497.out
0 Bytes
LCYSTN21_pbe-d3bj
LCYSTN21_pbe-d3bj.cif
2.1 kB
LCYSTN21_pbe-d3bj.nmr.in
105 Bytes
LCYSTN21_pbe-d3bj.nmr.out
113.9 kB
LCYSTN21_pbe-d3bj.scf.in
2.4 kB
LCYSTN21_pbe-d3bj.scf.out
79.0 kB
LCYSTN21_pbe-d3bj_DFT_shields.npy
576 Bytes
LCYSTN21_pbe-d3bj_scf.nmr.magres
10.9 kB
slurm-34748498.out
0 Bytes
LSERIN01_pbe-d3bj
LSERIN01_pbe-d3bj.cif
2.1 kB
LSERIN01_pbe-d3bj.nmr.in
105 Bytes
LSERIN01_pbe-d3bj.nmr.out
112.2 kB
LSERIN01_pbe-d3bj.scf.in
2.4 kB
LSERIN01_pbe-d3bj.scf.out
73.3 kB
LSERIN01_pbe-d3bj_DFT_shields.npy
576 Bytes
LSERIN01_pbe-d3bj_scf.nmr.magres
10.9 kB
slurm-34748499.out
0 Bytes
LSERMH10_pbe-d3bj
LSERMH10_pbe-d3bj.cif
2.3 kB
LSERMH10_pbe-d3bj.nmr.in
105 Bytes
LSERMH10_pbe-d3bj.nmr.out
134.9 kB
LSERMH10_pbe-d3bj.scf.in
2.7 kB
LSERMH10_pbe-d3bj.scf.out
90.8 kB
LSERMH10_pbe-d3bj_DFT_shields.npy
672 Bytes
LSERMH10_pbe-d3bj_scf.nmr.magres
13.1 kB
slurm-34748503.out
0 Bytes
LTHREO01_pbe-d3bj
LTHREO01_pbe-d3bj.cif
2.3 kB
LTHREO01_pbe-d3bj.nmr.in
105 Bytes
LTHREO01_pbe-d3bj.nmr.out
135.3 kB
LTHREO01_pbe-d3bj.scf.in
2.7 kB
LTHREO01_pbe-d3bj.scf.out
91.8 kB
LTHREO01_pbe-d3bj_DFT_shields.npy
672 Bytes
LTHREO01_pbe-d3bj_scf.nmr.magres
13.1 kB
slurm-34748506.out
0 Bytes
LTYROS11_pbe-d3bj
LTYROS11_pbe-d3bj.cif
2.6 kB
LTYROS11_pbe-d3bj.nmr.in
105 Bytes
LTYROS11_pbe-d3bj.nmr.out
184.4 kB
LTYROS11_pbe-d3bj.scf.in
3.6 kB
LTYROS11_pbe-d3bj.scf.out
103.7 kB
LTYROS11_pbe-d3bj_DFT_shields.npy
896 Bytes
LTYROS11_pbe-d3bj_scf.nmr.magres
18.3 kB
slurm-34748507.out
0 Bytes
MBDGAL02_pbe-d3bj
MBDGAL02_pbe-d3bj.cif
2.8 kB
MBDGAL02_pbe-d3bj.nmr.in
105 Bytes
MBDGAL02_pbe-d3bj.nmr.out
206.6 kB
MBDGAL02_pbe-d3bj.scf.in
3.9 kB
MBDGAL02_pbe-d3bj.scf.out
115.6 kB
MBDGAL02_pbe-d3bj_DFT_shields.npy
992 Bytes
MBDGAL02_pbe-d3bj_scf.nmr.magres
20.5 kB
slurm-34748508.out
0 Bytes
MEMANP11_pbe-d3bj
MEMANP11_pbe-d3bj.cif
2.8 kB
MEMANP11_pbe-d3bj.nmr.in
105 Bytes
MEMANP11_pbe-d3bj.nmr.out
206.6 kB
MEMANP11_pbe-d3bj.scf.in
3.9 kB
MEMANP11_pbe-d3bj.scf.out
115.0 kB
MEMANP11_pbe-d3bj_DFT_shields.npy
992 Bytes
MEMANP11_pbe-d3bj_scf.nmr.magres
20.5 kB
slurm-34748509.out
0 Bytes
MGALPY01_pbe-d3bj
MGALPY01_pbe-d3bj.cif
3.0 kB
MGALPY01_pbe-d3bj.nmr.in
105 Bytes
MGALPY01_pbe-d3bj.nmr.out
227.8 kB
MGALPY01_pbe-d3bj.scf.in
4.3 kB
MGALPY01_pbe-d3bj.scf.out
119.8 kB
MGALPY01_pbe-d3bj_DFT_shields.npy
1.1 kB
MGALPY01_pbe-d3bj_scf.nmr.magres
22.7 kB
slurm-34748510.out
0 Bytes
MGLUCP11_pbe-d3bj
MGLUCP11_pbe-d3bj.cif
2.8 kB
MGLUCP11_pbe-d3bj.nmr.in
105 Bytes
MGLUCP11_pbe-d3bj.nmr.out
207.4 kB
MGLUCP11_pbe-d3bj.scf.in
3.9 kB
MGLUCP11_pbe-d3bj.scf.out
118.5 kB
MGLUCP11_pbe-d3bj_DFT_shields.npy
992 Bytes
MGLUCP11_pbe-d3bj_scf.nmr.magres
20.5 kB
slurm-34748511.out
0 Bytes
PERYTO10_pbe-d3bj
PERYTO10_pbe-d3bj.cif
2.5 kB
PERYTO10_pbe-d3bj.nmr.in
105 Bytes
PERYTO10_pbe-d3bj.nmr.out
49.3 kB
PERYTO10_pbe-d3bj.scf.in
1.3 kB
PERYTO10_pbe-d3bj.scf.out
53.4 kB
PERYTO10_pbe-d3bj_DFT_shields.npy
296 Bytes
PERYTO10_pbe-d3bj_scf.nmr.magres
4.4 kB
slurm-34748512.out
0 Bytes
RHAMAH12_pbe-d3bj
RHAMAH12_pbe-d3bj.cif
2.7 kB
RHAMAH12_pbe-d3bj.nmr.in
105 Bytes
RHAMAH12_pbe-d3bj.nmr.out
105.8 kB
RHAMAH12_pbe-d3bj.scf.in
2.2 kB
RHAMAH12_pbe-d3bj.scf.out
72.5 kB
RHAMAH12_pbe-d3bj_DFT_shields.npy
544 Bytes
RHAMAH12_pbe-d3bj_scf.nmr.magres
10.1 kB
slurm-34748513.out
0 Bytes
SUCROS04_pbe-d3bj
SUCROS04_pbe-d3bj.cif
3.7 kB
SUCROS04_pbe-d3bj.nmr.in
105 Bytes
SUCROS04_pbe-d3bj.nmr.out
173.8 kB
SUCROS04_pbe-d3bj.scf.in
3.3 kB
SUCROS04_pbe-d3bj.scf.out
101.6 kB
SUCROS04_pbe-d3bj_DFT_shields.npy
848 Bytes
SUCROS04_pbe-d3bj_scf.nmr.magres
17.2 kB
slurm-34748514.out
0 Bytes
SULAMD06_pbe-d3bj
SULAMD06_pbe-d3bj.cif
2.4 kB
SULAMD06_pbe-d3bj.nmr.in
105 Bytes
SULAMD06_pbe-d3bj.nmr.out
149.1 kB
SULAMD06_pbe-d3bj.scf.in
3.0 kB
SULAMD06_pbe-d3bj.scf.out
87.3 kB
SULAMD06_pbe-d3bj_DFT_shields.npy
736 Bytes
SULAMD06_pbe-d3bj_scf.nmr.magres
14.6 kB
slurm-34748515.out
0 Bytes
TRIPHE11_pbe-d3bj
TRIPHE11_pbe-d3bj.cif
3.0 kB
TRIPHE11_pbe-d3bj.nmr.in
105 Bytes
TRIPHE11_pbe-d3bj.nmr.out
227.6 kB
TRIPHE11_pbe-d3bj.scf.in
4.2 kB
TRIPHE11_pbe-d3bj.scf.out
108.6 kB
TRIPHE11_pbe-d3bj_DFT_shields.npy
1.1 kB
TRIPHE11_pbe-d3bj_scf.nmr.magres
22.7 kB
slurm-34748516.out
0 Bytes
H
.DS_Store
10.2 kB
AZD5718
AZD5718.cif
14.9 kB
AZD5718.nmr.in
95 Bytes
AZD5718.nmr.out
438.8 kB
AZD5718.scf.in
7.8 kB
AZD5718.scf.out
195.4 kB
AZD5718_DFT_shields.npy
2.0 kB
AZD5718_scf.nmr.magres
44.2 kB
slurm-34756411.out
0 Bytes
AZD8329
AZD8329.cif
8.1 kB
AZD8329.nmr.in
95 Bytes
AZD8329.nmr.out
236.0 kB
AZD8329.scf.in
4.4 kB
AZD8329.scf.out
125.4 kB
AZD8329_DFT_shields.npy
1.1 kB
AZD8329_scf.nmr.magres
23.5 kB
slurm-34756412.out
0 Bytes
Cocaine
Cocaine.cif
5.7 kB
Cocaine.nmr.in
95 Bytes
Cocaine.nmr.out
166.8 kB
Cocaine.scf.in
3.3 kB
Cocaine.scf.out
98.6 kB
Cocaine_DFT_shields.npy
816 Bytes
Cocaine_scf.nmr.magres
16.4 kB
slurm-34756413.out
0 Bytes
Dimethylimidazole
Dimethylimidazole.cif
7.8 kB
Dimethylimidazole.nmr.in
105 Bytes
Dimethylimidazole.nmr.out
227.6 kB
Dimethylimidazole.scf.in
4.3 kB
Dimethylimidazole.scf.out
105.3 kB
Dimethylimidazole_DFT_shields.npy
1.1 kB
Dimethylimidazole_scf.nmr.magres
22.7 kB
slurm-34756414.out
0 Bytes
Flufenamic_acid
Flufenamic_acid.cif
7.8 kB
Flufenamic_acid.nmr.in
103 Bytes
Flufenamic_acid.nmr.out
229.1 kB
Flufenamic_acid.scf.in
4.3 kB
Flufenamic_acid.scf.out
121.6 kB
Flufenamic_acid_DFT_shields.npy
1.1 kB
Flufenamic_acid_scf.nmr.magres
22.7 kB
slurm-34756415.out
0 Bytes
Flutamide
Flutamide.cif
7.8 kB
Flutamide.nmr.in
97 Bytes
Flutamide.nmr.out
228.7 kB
Flutamide.scf.in
4.4 kB
Flutamide.scf.out
131.0 kB
Flutamide_DFT_shields.npy
1.1 kB
Flutamide_scf.nmr.magres
22.7 kB
slurm-34756416.out
2.9 kB
slurm-34775027.out
0 Bytes
Furosemide
Furosemide.cif
8.3 kB
Furosemide.nmr.in
98 Bytes
Furosemide.nmr.out
244.2 kB
Furosemide.scf.in
4.7 kB
Furosemide.scf.out
132.9 kB
Furosemide_DFT_shields.npy
1.2 kB
Furosemide_scf.nmr.magres
24.2 kB
slurm-34756417.out
0 Bytes
Indomethacin-nicotinamide
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14.2 kB
Indomethacin-nicotinamide.nmr.in
113 Bytes
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417.6 kB
Indomethacin-nicotinamide.scf.in
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191.5 kB
Indomethacin-nicotinamide_DFT_shields.npy
1.9 kB
Indomethacin-nicotinamide_scf.nmr.magres
42.0 kB
slurm-34756418.out
0 Bytes
Naproxen
Naproxen.cif
4.3 kB
Naproxen.nmr.in
96 Bytes
Naproxen.nmr.out
123.2 kB
Naproxen.scf.in
2.5 kB
Naproxen.scf.out
77.6 kB
Naproxen_DFT_shields.npy
624 Bytes
Naproxen_scf.nmr.magres
12.0 kB
slurm-34756419.out
0 Bytes
Penicillin
Penicillin.cif
10.5 kB
Penicillin.nmr.in
98 Bytes
Penicillin.nmr.out
309.1 kB
Penicillin.scf.in
5.7 kB
Penicillin.scf.out
150.0 kB
Penicillin_DFT_shields.npy
1.4 kB
Penicillin_scf.nmr.magres
30.9 kB
slurm-34756420.out
0 Bytes
Phenylphosphonic_acid
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109 Bytes
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258.0 kB
Phenylphosphonic_acid.scf.in
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140.4 kB
Phenylphosphonic_acid_DFT_shields.npy
1.2 kB
Phenylphosphonic_acid_scf.nmr.magres
25.7 kB
slurm-34756421.out
0 Bytes
Theophylline
Theophylline.cif
5.6 kB
Theophylline.nmr.in
100 Bytes
Theophylline.nmr.out
162.8 kB
Theophylline.scf.in
3.2 kB
Theophylline.scf.out
89.7 kB
Theophylline_DFT_shields.npy
800 Bytes
Theophylline_scf.nmr.magres
16.1 kB
slurm-34756422.out
0 Bytes
Uracil
Uracil.cif
3.4 kB
Uracil.nmr.in
94 Bytes
Uracil.nmr.out
98.4 kB
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2.2 kB
Uracil.scf.out
73.7 kB
Uracil_DFT_shields.npy
512 Bytes
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9.4 kB
slurm-34756423.out
0 Bytes
N
BAPLOT01_pbe-d3bj
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5.9 kB
BAPLOT01_pbe-d3bj.nmr.in
105 Bytes
BAPLOT01_pbe-d3bj.nmr.out
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BAPLOT01_pbe-d3bj.scf.in
3.2 kB
BAPLOT01_pbe-d3bj.scf.out
88.8 kB
BAPLOT01_pbe-d3bj_DFT_shields.npy
800 Bytes
BAPLOT01_pbe-d3bj_scf.nmr.magres
16.1 kB
slurm-34748534.out
0 Bytes
BITZAF_pbe-d3bj
BITZAF_pbe-d3bj.cif
2.6 kB
BITZAF_pbe-d3bj.nmr.in
103 Bytes
BITZAF_pbe-d3bj.nmr.out
178.6 kB
BITZAF_pbe-d3bj.scf.in
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BITZAF_pbe-d3bj.scf.out
105.8 kB
BITZAF_pbe-d3bj_DFT_shields.npy
864 Bytes
BITZAF_pbe-d3bj_scf.nmr.magres
17.5 kB
slurm-34748535.out
0 Bytes
CIMETD_pbe-d3bj
CIMETD_pbe-d3bj.cif
3.1 kB
CIMETD_pbe-d3bj.nmr.in
103 Bytes
CIMETD_pbe-d3bj.nmr.out
249.9 kB
CIMETD_pbe-d3bj.scf.in
4.7 kB
CIMETD_pbe-d3bj.scf.out
116.4 kB
CIMETD_pbe-d3bj_DFT_shields.npy
1.2 kB
CIMETD_pbe-d3bj_scf.nmr.magres
24.9 kB
slurm-34748536.out
0 Bytes
CYSCLM11_pbe-d3bj
CYSCLM11_pbe-d3bj.cif
2.3 kB
CYSCLM11_pbe-d3bj.nmr.in
105 Bytes
CYSCLM11_pbe-d3bj.nmr.out
149.3 kB
CYSCLM11_pbe-d3bj.scf.in
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CYSCLM11_pbe-d3bj.scf.out
84.4 kB
CYSCLM11_pbe-d3bj_DFT_shields.npy
736 Bytes
CYSCLM11_pbe-d3bj_scf.nmr.magres
14.6 kB
slurm-34748537.out
0 Bytes
CYTSIN_pbe-d3bj
CYTSIN_pbe-d3bj.cif
2.1 kB
CYTSIN_pbe-d3bj.nmr.in
103 Bytes
CYTSIN_pbe-d3bj.nmr.out
105.7 kB
CYTSIN_pbe-d3bj.scf.in
2.3 kB
CYTSIN_pbe-d3bj.scf.out
72.4 kB
CYTSIN_pbe-d3bj_DFT_shields.npy
544 Bytes
CYTSIN_pbe-d3bj_scf.nmr.magres
10.1 kB
slurm-34748538.out
0 Bytes
FUSVAQ01_pbe-d3bj
FUSVAQ01_pbe-d3bj.cif
2.6 kB
FUSVAQ01_pbe-d3bj.nmr.in
105 Bytes
FUSVAQ01_pbe-d3bj.nmr.out
98.0 kB
FUSVAQ01_pbe-d3bj.scf.in
2.2 kB
FUSVAQ01_pbe-d3bj.scf.out
64.3 kB
FUSVAQ01_pbe-d3bj_DFT_shields.npy
512 Bytes
FUSVAQ01_pbe-d3bj_scf.nmr.magres
9.4 kB
slurm-34748539.out
0 Bytes
GEHHEH_pbe-d3bj
GEHHEH_pbe-d3bj.cif
4.1 kB
GEHHEH_pbe-d3bj.nmr.in
103 Bytes
GEHHEH_pbe-d3bj.nmr.out
199.6 kB
GEHHEH_pbe-d3bj.scf.in
3.8 kB
GEHHEH_pbe-d3bj.scf.out
115.4 kB
GEHHEH_pbe-d3bj_DFT_shields.npy
960 Bytes
GEHHEH_pbe-d3bj_scf.nmr.magres
19.8 kB
slurm-34748540.out
0 Bytes
GEHHIL_pbe-d3bj
GEHHIL_pbe-d3bj.cif
2.7 kB
GEHHIL_pbe-d3bj.nmr.in
103 Bytes
GEHHIL_pbe-d3bj.nmr.out
191.9 kB
GEHHIL_pbe-d3bj.scf.in
3.7 kB
GEHHIL_pbe-d3bj.scf.out
104.1 kB
GEHHIL_pbe-d3bj_DFT_shields.npy
928 Bytes
GEHHIL_pbe-d3bj_scf.nmr.magres
19.0 kB
slurm-34748541.out
0 Bytes
GLYCIN03_pbe-d3bj
GLYCIN03_pbe-d3bj.cif
1.9 kB
GLYCIN03_pbe-d3bj.nmr.in
105 Bytes
GLYCIN03_pbe-d3bj.nmr.out
85.5 kB
GLYCIN03_pbe-d3bj.scf.in
1.9 kB
GLYCIN03_pbe-d3bj.scf.out
70.8 kB
GLYCIN03_pbe-d3bj_DFT_shields.npy
448 Bytes
GLYCIN03_pbe-d3bj_scf.nmr.magres
7.9 kB
slurm-34748542.out
0 Bytes
LHISTD02_pbe-d3bj
LHISTD02_pbe-d3bj.cif
2.4 kB
LHISTD02_pbe-d3bj.nmr.in
105 Bytes
LHISTD02_pbe-d3bj.nmr.out
84.3 kB
LHISTD02_pbe-d3bj.scf.in
1.9 kB
LHISTD02_pbe-d3bj.scf.out
67.5 kB
LHISTD02_pbe-d3bj_DFT_shields.npy
448 Bytes
LHISTD02_pbe-d3bj_scf.nmr.magres
7.9 kB
slurm-34748543.out
0 Bytes
LHISTD13_pbe-d3bj
LHISTD13_pbe-d3bj.cif
2.4 kB
LHISTD13_pbe-d3bj.nmr.in
105 Bytes
LHISTD13_pbe-d3bj.nmr.out
155.7 kB
LHISTD13_pbe-d3bj.scf.in
3.1 kB
LHISTD13_pbe-d3bj.scf.out
85.8 kB
LHISTD13_pbe-d3bj_DFT_shields.npy
768 Bytes
LHISTD13_pbe-d3bj_scf.nmr.magres
15.3 kB
slurm-34748544.out
0 Bytes
LTYRHC10_pbe-d3bj
LTYRHC10_pbe-d3bj.cif
2.7 kB
LTYRHC10_pbe-d3bj.nmr.in
105 Bytes
LTYRHC10_pbe-d3bj.nmr.out
106.2 kB
LTYRHC10_pbe-d3bj.scf.in
2.3 kB
LTYRHC10_pbe-d3bj.scf.out
77.2 kB
LTYRHC10_pbe-d3bj_DFT_shields.npy
544 Bytes
LTYRHC10_pbe-d3bj_scf.nmr.magres
10.1 kB
slurm-34748545.out
0 Bytes
TEJWAG_pbe-d3bj
TEJWAG_pbe-d3bj.cif
2.9 kB
TEJWAG_pbe-d3bj.nmr.in
103 Bytes
TEJWAG_pbe-d3bj.nmr.out
221.1 kB
TEJWAG_pbe-d3bj.scf.in
4.2 kB
TEJWAG_pbe-d3bj.scf.out
118.1 kB
TEJWAG_pbe-d3bj_DFT_shields.npy
1.1 kB
TEJWAG_pbe-d3bj_scf.nmr.magres
22.0 kB
slurm-34748546.out
0 Bytes
THYMIN01_pbe-d3bj
THYMIN01_pbe-d3bj.cif
2.2 kB
THYMIN01_pbe-d3bj.nmr.in
105 Bytes
THYMIN01_pbe-d3bj.nmr.out
119.9 kB
THYMIN01_pbe-d3bj.scf.in
2.5 kB
THYMIN01_pbe-d3bj.scf.out
84.6 kB
THYMIN01_pbe-d3bj_DFT_shields.npy
608 Bytes
THYMIN01_pbe-d3bj_scf.nmr.magres
11.6 kB
slurm-34748547.out
0 Bytes
URACIL_pbe-d3bj
URACIL_pbe-d3bj.cif
3.9 kB
URACIL_pbe-d3bj.nmr.in
103 Bytes
URACIL_pbe-d3bj.nmr.out
98.4 kB
URACIL_pbe-d3bj.scf.in
2.2 kB
URACIL_pbe-d3bj.scf.out
75.0 kB
URACIL_pbe-d3bj_DFT_shields.npy
512 Bytes
URACIL_pbe-d3bj_scf.nmr.magres
9.4 kB
slurm-34748548.out
0 Bytes
README.md
89 Bytes
Training_data
README.md
1.4 kB
data_summary.py
2.9 kB
test.xyz
44.2 MB
train.xyz
378.0 MB
val.xyz
17.7 MB