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boosting_dftmd_data.zip

README.md 1.7 kB
data
- aluminium
  - MD_ideal_crystal_structure
    - Al.temp.npy 216 Bytes
    - Al.traj 141.2 kB
    - DFT
      - snapshot0
        
        Al_snapshot0.pw.scf.in 12.3 kB
        
        snapshot0.out 3.1 MB
      - snapshot1
        
        Al_snapshot1.pw.scf.in 12.4 kB
        
        snapshot1.out 3.1 MB
      - snapshot2
        
        Al_snapshot2.pw.scf.in 12.4 kB
        
        snapshot2.out 3.1 MB
      - snapshot3
        
        Al_snapshot3.pw.scf.in 12.4 kB
        
        snapshot3.out 3.1 MB
      - snapshot4
        
        Al_snapshot4.pw.scf.in 12.4 kB
        
        snapshot4.out 3.1 MB
      - snapshot5
        
        Al_snapshot5.pw.scf.in 12.4 kB
        
        snapshot5.out 3.1 MB
      - snapshot6
        
        Al_snapshot6.pw.scf.in 12.4 kB
        
        snapshot6.out 3.1 MB
      - snapshot7
        
        Al_snapshot7.pw.scf.in 12.4 kB
        
        snapshot7.out 3.1 MB
      - snapshot8
        
        Al_snapshot8.pw.scf.in 12.4 kB
        
        snapshot8.out 3.1 MB
      - snapshot9
        
        Al_snapshot9.pw.scf.in 12.4 kB
        
        snapshot9.out 3.1 MB
    - INCAR 267 Bytes
    - KPOINTS 38 Bytes
    - POSCAR 15.9 kB
  - MD_ofdft_init
    - Al.temp.npy 216 Bytes
    - Al.traj 141.0 kB
    - DFT
      - snapshot0
        
        Al_snapshot0.pw.scf.in 12.3 kB
        
        snapshot0.out 3.1 MB
      - snapshot1
        
        Al_snapshot1.pw.scf.in 12.3 kB
        
        snapshot1.out 3.1 MB
      - snapshot2
        
        Al_snapshot2.pw.scf.in 12.3 kB
        
        snapshot2.out 3.1 MB
      - snapshot3
        
        Al_snapshot3.pw.scf.in 12.3 kB
        
        snapshot3.out 3.0 MB
      - snapshot4
        
        Al_snapshot4.pw.scf.in 12.3 kB
        
        snapshot4.out 3.1 MB
      - snapshot5
        
        Al_snapshot5.pw.scf.in 12.3 kB
        
        snapshot5.out 3.1 MB
      - snapshot6
        
        Al_snapshot6.pw.scf.in 12.3 kB
        
        snapshot6.out 3.1 MB
      - snapshot7
        
        Al_snapshot7.pw.scf.in 12.3 kB
        
        snapshot7.out 3.1 MB
      - snapshot8
        
        Al_snapshot8.pw.scf.in 12.3 kB
        
        snapshot8.out 3.1 MB
      - snapshot9
        
        Al_snapshot9.pw.scf.in 12.3 kB
        
        snapshot9.out 3.1 MB
    - INCAR 267 Bytes
    - KPOINTS 38 Bytes
    - POSCAR 15.9 kB
- beryllium
  - MD_ideal_crystal_structure
    - N1024
      - Q0.005
        
        Be.temp.npy 42.4 kB
        
        Be.traj 261.8 MB
        
        INCAR 271 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
      - Q0.01
        
        Be.temp.npy 44.1 kB
        
        Be.traj 495.5 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
      - Q0.1
        
        Be.temp.npy 44.1 kB
        
        Be.traj 272.2 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
    - N128
      - Q0.005
        
        Be.temp.npy 80.1 kB
        
        Be.traj 33.5 MB
        
        INCAR 271 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 65.3 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
      - Q0.1
        
        Be.temp.npy 80.1 kB
        
        Be.traj 33.5 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
    - N256
      - Q0.005
        
        Be.temp.npy 80.1 kB
        
        Be.traj 64.2 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 64.2 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
      - Q0.1
        
        Be.temp.npy 80.1 kB
        
        Be.traj 64.2 MB
        
        INCAR 268 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
    - N512
      - Q0.005
        
        Be.temp.npy 80.1 kB
        
        Be.traj 125.7 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 125.7 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
      - Q0.1
        
        Be.temp.npy 80.1 kB
        
        Be.traj 125.7 MB
        
        INCAR 268 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
  - MD_ofdft_init
    - N1024
      - Q0.005
        
        Be.temp.npy 40.1 kB
        
        Be.traj 248.0 MB
        
        INCAR 271 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 495.5 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
      - Q0.1
        
        Be.temp.npy 40.1 kB
        
        Be.traj 248.0 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 62.7 kB
    - N128
      - Q0.005
        
        Be.temp.npy 40.1 kB
        
        Be.traj 33.0 MB
        
        INCAR 271 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 33.5 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
      - Q0.1
        
        Be.temp.npy 40.1 kB
        
        Be.traj 33.0 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 8.1 kB
    - N256
      - Q0.005
        
        Be.temp.npy 40.1 kB
        
        Be.traj 63.7 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 64.2 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
      - Q0.1
        
        Be.temp.npy 40.1 kB
        
        Be.traj 63.7 MB
        
        INCAR 268 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 15.9 kB
    - N512
      - Q0.005
        
        Be.temp.npy 40.1 kB
        
        Be.traj 125.1 MB
        
        INCAR 270 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
      - Q0.01
        
        Be.temp.npy 80.1 kB
        
        Be.traj 125.7 MB
        
        INCAR 269 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
      - Q0.1
        
        Be.temp.npy 40.1 kB
        
        Be.traj 125.1 MB
        
        INCAR 268 Bytes
        
        KPOINTS 38 Bytes
        
        POSCAR 31.5 kB
- hydrogen
  - MD_ideal_crystal_structure
    - theta007
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 268 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta025
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 269 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta05
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 269 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta075
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 270 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
  - MD_ofdft_init
    - theta007
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 268 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta025
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 269 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta05
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 269 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.8 kB
    - theta075
      - H.temp.npy 80.1 kB
      - H.traj 55.5 MB
      - INCAR 270 Bytes
      - KPOINTS 38 Bytes
      - POSCAR 6.9 kB
scripts
- analyze_trajectory.py 768 Bytes
- ml_inference.py 2.0 kB
- run_ofdft.py 1.4 kB