Preview

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