archive.zip
FPS_orders
env_fps_ids_benzene_1.dat
144.4 kB
env_fps_ids_benzene_6.dat
144.4 kB
env_fps_ids_glycine_1.dat
148.3 kB
env_fps_ids_glycine_6.dat
52.7 kB
env_fps_ids_glycine_7.dat
25.5 kB
env_fps_ids_succinic_1.dat
100.0 kB
env_fps_ids_succinic_6.dat
63.0 kB
GIPAW_DFT_examples
benzene_ShiftML_train_FPS_0.nmr.in
265 Bytes
benzene_ShiftML_train_FPS_0.nmr.out
52.7 kB
benzene_ShiftML_train_FPS_0.scf.in
2.3 kB
benzene_ShiftML_train_FPS_0.scf.out
28.1 kB
benzene_ShiftML_train_FPS_0.xyz
1.6 kB
glycine_ShiftML_train_FPS_0.nmr.in
265 Bytes
glycine_ShiftML_train_FPS_0.nmr.out
82.3 kB
glycine_ShiftML_train_FPS_0.scf.in
3.0 kB
glycine_ShiftML_train_FPS_0.scf.out
39.1 kB
glycine_ShiftML_train_FPS_0.xyz
2.4 kB
succinic_ShiftML_train_FPS_0.nmr.in
267 Bytes
succinic_ShiftML_train_FPS_0.nmr.out
60.1 kB
succinic_ShiftML_train_FPS_0.scf.in
2.5 kB
succinic_ShiftML_train_FPS_0.scf.out
31.7 kB
succinic_ShiftML_train_FPS_0.xyz
1.9 kB
NN_potentials
benzene
AIMS_PBE0_MBD
input.nn
22.1 kB
scaling.data
32.3 kB
weights.001.data
225.9 kB
weights.006.data
228.8 kB
QE_PBE_TS
input.nn
22.2 kB
scaling.data
32.3 kB
weights.001.data
224.5 kB
weights.006.data
230.3 kB
glycine
AIMS_PBE0_MBD
input.nn
37.3 kB
scaling.data
63.5 kB
weights.001.data
228.8 kB
weights.006.data
205.4 kB
weights.007.data
236.2 kB
weights.008.data
239.1 kB
QE_PBE_TS
input.nn
31.6 kB
scaling.data
51.3 kB
weights.001.data
193.7 kB
weights.006.data
180.5 kB
weights.007.data
182.0 kB
weights.008.data
206.9 kB
succinic
AIMS_PBE0_MBD
input.nn
52.5 kB
scaling.data
94.7 kB
weights.001.data
416.2 kB
weights.006.data
408.9 kB
weights.008.data
419.2 kB
QE_PBE_TS
input.nn
29.8 kB
scaling.data
47.9 kB
weights.001.data
221.5 kB
weights.006.data
224.5 kB
weights.008.data
236.2 kB
PIMD_examples
PI_NVT
benzene_I
init.data
1.5 kB
init.xyz
1.3 kB
input.xml
1.4 kB
lmp_pbe0_mbd.in
3.7 kB
lmp_pbe_ts.in
3.7 kB
run.sh
239 Bytes
submit.sh
593 Bytes
glycine_gamma
init.data
1.8 kB
init.xyz
1.6 kB
input.xml
1.4 kB
lmp_pbe0_mbd.in
3.7 kB
lmp_pbe_ts.in
3.7 kB
run.sh
239 Bytes
succinic_alpha
init.data
1.7 kB
init.xyz
1.5 kB
input.xml
1.4 kB
lmp_pbe0_mbd.in
3.6 kB
lmp_pbe_ts.in
3.6 kB
run.sh
239 Bytes
PI_NpT
benzene_I
init.data
1.5 kB
init.xyz
1.3 kB
input.xml
1.7 kB
lmp_pbe0_mbd.in
3.7 kB
lmp_pbe_ts.in
3.7 kB
run.sh
239 Bytes
glycine_gamma
init.data
1.8 kB
init.xyz
1.6 kB
input.xml
1.7 kB
lmp_pbe0_mbd.in
3.7 kB
lmp_pbe_ts.in
3.7 kB
run.sh
239 Bytes
succinic_alpha
init.data
1.7 kB
init.xyz
1.5 kB
input.xml
1.7 kB
lmp_pbe0_mbd.in
3.6 kB
lmp_pbe_ts.in
3.6 kB
run.sh
239 Bytes
Scripts
calculate_shieldings.py
4.9 kB
construct_model.py
6.7 kB
convert_ipi_to_ase.py
1.3 kB
fps_order.py
3.0 kB
Shielding_datasets
benzene_ShiftML_frames_test_w_shifts.xyz
324.0 kB
benzene_ShiftML_frames_train_FPS_w_shifts.xyz
5.2 MB
benzene_ShiftML_frames_val_w_shifts.xyz
326.3 kB
glycine_ShiftML_frames_test_w_shifts.xyz
303.6 kB
glycine_ShiftML_frames_train_FPS_w_shifts.xyz
5.2 MB
glycine_ShiftML_frames_val_w_shifts.xyz
339.6 kB
succinic_ShiftML_frames_test_w_shifts.xyz
503.4 kB
succinic_ShiftML_frames_train_FPS_w_shifts.xyz
4.4 MB
succinic_ShiftML_frames_val_w_shifts.xyz
504.4 kB
Shielding_models
benzene_1.pickle
252.9 MB
benzene_6.pickle
252.9 MB
glycine_1.pickle
862.1 MB
glycine_6.pickle
344.9 MB
glycine_7.pickle
172.4 MB
succinic_1.pickle
360.8 MB
succinic_6.pickle
240.5 MB
Trajectories
pi_nvt_benzene_I_100K_00.xyz
9.2 MB
environment.yml
3.2 kB