aluminium_data_set_mala.zip
aluminium_data_set_mala
298K
2.699gcc
dft_inputs
Al.scf.pw.snapshot0
10.7 kB
Al.scf.pw.snapshot1
12.1 kB
Al.scf.pw.snapshot2
12.1 kB
Al.scf.pw.snapshot3
12.1 kB
Al.scf.pw.snapshot4
12.8 kB
Al.scf.pw.snapshot5
12.8 kB
Al.scf.pw.snapshot6
12.8 kB
Al.scf.pw.snapshot7
12.8 kB
Al.scf.pw.snapshot8
12.8 kB
Al.scf.pw.snapshot9
12.8 kB
dft_outputs
QE_Al.scf.pw.snapshot0.out
3.1 MB
QE_Al.scf.pw.snapshot1.out
3.1 MB
QE_Al.scf.pw.snapshot2.out
3.1 MB
QE_Al.scf.pw.snapshot3.out
3.1 MB
QE_Al.scf.pw.snapshot4.out
3.1 MB
QE_Al.scf.pw.snapshot5.out
3.1 MB
QE_Al.scf.pw.snapshot6.out
3.1 MB
QE_Al.scf.pw.snapshot7.out
3.1 MB
QE_Al.scf.pw.snapshot8.out
3.1 MB
QE_Al.scf.pw.snapshot9.out
3.1 MB
fingerprints
Al_fp_200x200x200grid_94comps_snapshot0.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot1.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot2.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot3.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot4.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot5.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot6.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot7.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot8.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot9.npy
6.0 GB
ldos
Al_ldos_200x200x200grid_250elvls_snapshot0.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot1.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot2.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot3.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot4.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot5.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot6.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot7.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot8.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot9.npy
16.0 GB
networks
Model_1s_1s_8s
Al298K_1s_1s_8s.csv
1.2 kB
Al298K_1s_1s_8s.iscaler.pkl
3.4 kB
Al298K_1s_1s_8s.network.pth
6.5 MB
Al298K_1s_1s_8s.oscaler.pkl
2.6 kB
Al298K_1s_1s_8s.params.pkl
2.2 kB
Al298K_fulltest_1s_1s_8s.csv
1.5 kB
full_test_Al298K_1s_1s_8s.py
3.4 kB
test_Al298K_1s_1s_8s.py
3.5 kB
training_Al298K_1s_1s_8s.py
2.9 kB
snapshots
snapshot0.xyz
14.2 kB
snapshot1.xyz
13.9 kB
snapshot2.xyz
13.9 kB
snapshot3.xyz
13.9 kB
snapshot4.xyz
13.9 kB
snapshot5.xyz
13.9 kB
snapshot6.xyz
13.9 kB
snapshot7.xyz
13.9 kB
snapshot8.xyz
13.9 kB
snapshot9.xyz
13.9 kB
933K
2.699gcc
dft_inputs
Al.scf.pw.snapshot0
12.8 kB
Al.scf.pw.snapshot1
12.8 kB
Al.scf.pw.snapshot10
12.8 kB
Al.scf.pw.snapshot11
12.8 kB
Al.scf.pw.snapshot12
12.8 kB
Al.scf.pw.snapshot13
12.8 kB
Al.scf.pw.snapshot14
12.8 kB
Al.scf.pw.snapshot15
12.8 kB
Al.scf.pw.snapshot16
12.8 kB
Al.scf.pw.snapshot17
12.8 kB
Al.scf.pw.snapshot18
12.8 kB
Al.scf.pw.snapshot19
12.8 kB
Al.scf.pw.snapshot2
12.8 kB
Al.scf.pw.snapshot3
12.8 kB
Al.scf.pw.snapshot4
12.8 kB
Al.scf.pw.snapshot5
12.8 kB
Al.scf.pw.snapshot6
12.8 kB
Al.scf.pw.snapshot7
12.8 kB
Al.scf.pw.snapshot8
12.8 kB
Al.scf.pw.snapshot9
12.8 kB
dft_outputs
QE_Al.scf.pw.snapshot0.out
3.1 MB
QE_Al.scf.pw.snapshot1.out
3.1 MB
QE_Al.scf.pw.snapshot10.out
3.1 MB
QE_Al.scf.pw.snapshot11.out
3.1 MB
QE_Al.scf.pw.snapshot12.out
3.1 MB
QE_Al.scf.pw.snapshot13.out
3.1 MB
QE_Al.scf.pw.snapshot14.out
3.1 MB
QE_Al.scf.pw.snapshot15.out
3.1 MB
QE_Al.scf.pw.snapshot16.out
3.1 MB
QE_Al.scf.pw.snapshot17.out
3.1 MB
QE_Al.scf.pw.snapshot18.out
3.1 MB
QE_Al.scf.pw.snapshot19.out
3.1 MB
QE_Al.scf.pw.snapshot2.out
3.1 MB
QE_Al.scf.pw.snapshot3.out
3.1 MB
QE_Al.scf.pw.snapshot4.out
3.1 MB
QE_Al.scf.pw.snapshot5.out
3.1 MB
QE_Al.scf.pw.snapshot6.out
3.1 MB
QE_Al.scf.pw.snapshot7.out
3.1 MB
QE_Al.scf.pw.snapshot8.out
3.1 MB
QE_Al.scf.pw.snapshot9.out
3.1 MB
fingerprints
Al_fp_200x200x200grid_94comps_snapshot0.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot1.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot10.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot11.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot12.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot13.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot14.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot15.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot16.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot17.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot18.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot19.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot2.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot3.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot4.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot5.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot6.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot7.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot8.npy
6.0 GB
Al_fp_200x200x200grid_94comps_snapshot9.npy
6.0 GB
ldos
Al_ldos_200x200x200grid_250elvls_snapshot0.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot1.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot10.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot11.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot12.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot13.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot14.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot15.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot16.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot17.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot18.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot19.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot2.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot3.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot4.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot5.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot6.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot7.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot8.npy
16.0 GB
Al_ldos_200x200x200grid_250elvls_snapshot9.npy
16.0 GB
networks
Model_4l4s_1l1s_5l5s
Al933K_4l4s_1l1s_5l5s.csv
1.5 kB
Al933K_4l4s_1l1s_5l5s.iscaler.pkl
3.4 kB
Al933K_4l4s_1l1s_5l5s.network.pth
133.8 MB
Al933K_4l4s_1l1s_5l5s.oscaler.pkl
2.6 kB
Al933K_4l4s_1l1s_5l5s.params.pkl
3.2 kB
full_test_Al933K_4l4s_1l1s_5l5s.py
3.8 kB
test_Al933K_4l4s_1l1s_5l5s.py
4.1 kB
training_Al933K_4l4s_1l1s_5l5s.py
3.7 kB
Model_5l5s_1l1s_4l4s
Al933K_5l5s_1l1s_4l4s.csv
1.2 kB
Al933K_5l5s_1l1s_4l4s.iscaler.pkl
3.4 kB
Al933K_5l5s_1l1s_4l4s.network.pth
133.8 MB
Al933K_5l5s_1l1s_4l4s.oscaler.pkl
2.6 kB
Al933K_5l5s_1l1s_4l4s.params.pkl
3.5 kB
full_test_Al933K_5l5s_1l1s_4l4s.py
3.8 kB
test_Al933K_5l5s_1l1s_4l4s.py
4.2 kB
training_Al933K_5l5s_1l1s_4l4s.py
4.4 kB
Model_6l6s_1l1s_3l3s
Al933K_6l6s_1l1s_3l3s.csv
918 Bytes
Al933K_6l6s_1l1s_3l3s.iscaler.pkl
3.4 kB
Al933K_6l6s_1l1s_3l3s.network.pth
133.8 MB
Al933K_6l6s_1l1s_3l3s.oscaler.pkl
2.6 kB
Al933K_6l6s_1l1s_3l3s.params.pkl
3.8 kB
Al933K_fulltest_6l6s_1l1s_3l3s.csv
3.1 kB
full_test_Al933K_6l6s_1l1s_3l3s.py
3.8 kB
test_Al933K_6l6s_1l1s_3l3s.py
4.2 kB
training_Al933K_6l6s_1l1s_3l3s.py
4.3 kB
snapshots
snapshot0.xyz
13.9 kB
snapshot1.xyz
13.9 kB
snapshot10.xyz
13.9 kB
snapshot11.xyz
13.9 kB
snapshot12.xyz
13.9 kB
snapshot13.xyz
13.9 kB
snapshot14.xyz
13.9 kB
snapshot15.xyz
13.9 kB
snapshot16.xyz
13.9 kB
snapshot17.xyz
13.9 kB
snapshot18.xyz
13.9 kB
snapshot19.xyz
13.9 kB
snapshot2.xyz
13.9 kB
snapshot3.xyz
13.9 kB
snapshot4.xyz
13.9 kB
snapshot5.xyz
13.9 kB
snapshot6.xyz
13.9 kB
snapshot7.xyz
13.9 kB
snapshot8.xyz
13.9 kB
snapshot9.xyz
13.9 kB
README.md
3.5 kB