Preview

NQE_Repository
- Elec_Struc
  - CP2K
    - basis
      - BASIS_ADMM
        
        57.5 kB
      - GTH_BASIS_SETS
        
        119.4 kB
      - GTH_POTENTIALS
        
        88.0 kB
      - POTENTIAL
        
        135.7 kB
      - dftd3.dat
        
        2.0 MB
      - t_c_g.dat
        
        12.5 MB
    - cp2k_template.inp
      
      3.0 kB
  - Qbox
    - H_ONCV_PBE-1.2.xml
      
      39.7 kB
    - O_ONCV_PBE-1.2.xml
      
      64.5 kB
    - qbox_water.i
      
      13.4 kB
  - WEST
    - ice_5.scf.in
      
      8.3 kB
    - potentials
      - Ag_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Ag_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Ag_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Al_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Al_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Al_ONCV_PBE_FR-1.0.upf
        
        116.1 kB
      - Ar_ONCV_PBE-1.0.upf
        
        90.0 kB
      - Ar_ONCV_PBE-1.1.upf
        
        90.1 kB
      - Ar_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Ar_ONCV_PBE_FR-1.1.upf
        
        116.1 kB
      - As_ONCV_PBE-1.0.upf
        
        115.4 kB
      - As_ONCV_PBE-1.1.upf
        
        115.4 kB
      - As_ONCV_PBE-1.2.upf
        
        115.5 kB
      - As_ONCV_PBE_FR-1.1.upf
        
        167.3 kB
      - Au_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Au_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Au_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - B_ONCV_PBE-1.0.upf
        
        90.1 kB
      - B_ONCV_PBE-1.2.upf
        
        90.2 kB
      - B_ONCV_PBE_FR-1.0.upf
        
        116.0 kB
      - Ba_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Ba_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Be_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Be_ONCV_PBE-1.2.upf
        
        90.1 kB
      - Bi_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Bi_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Br_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Br_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Br_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - C_ONCV_PBE-1.0.upf
        
        90.1 kB
      - C_ONCV_PBE-1.2.upf
        
        90.2 kB
      - C_ONCV_PBE_FR-1.0.upf
        
        116.0 kB
      - Ca_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Ca_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Ca_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Cd_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Cd_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Cd_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Cl_ONCV_PBE-1.0.upf
        
        90.0 kB
      - Cl_ONCV_PBE-1.1.upf
        
        90.1 kB
      - Cl_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Cl_ONCV_PBE_FR-1.1.upf
        
        116.1 kB
      - Co_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Co_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Co_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Cr_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Cr_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Cr_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Cs_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Cs_ONCV_PBE-1.1.upf
        
        115.5 kB
      - Cs_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Cs_ONCV_PBE_FR-1.0.upf
        
        167.4 kB
      - Cu_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Cu_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Cu_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - F_ONCV_PBE-1.0.upf
        
        90.1 kB
      - F_ONCV_PBE-1.2.upf
        
        90.2 kB
      - F_ONCV_PBE_FR-1.0.upf
        
        116.0 kB
      - Fe_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Fe_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Fe_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Ga_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Ga_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Ga_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Ge_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Ge_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Ge_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - H_ONCV_PBE-1.0.upf
        
        64.9 kB
      - H_ONCV_PBE-1.2.upf
        
        65.0 kB
      - H_ONCV_PBE-1.2.xml
        
        65.0 kB
      - H_ONCV_PBE_FR-1.0.upf
        
        66.4 kB
      - He_ONCV_PBE-1.0.upf
        
        64.9 kB
      - He_ONCV_PBE-1.2.upf
        
        65.0 kB
      - He_ONCV_PBE_FR-1.0.upf
        
        65.5 kB
      - Hf_ONCV_PBE-1.0.upf
        
        140.9 kB
      - Hf_ONCV_PBE-1.1.upf
        
        141.0 kB
      - Hf_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Hf_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Hg_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Hg_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Hg_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - I_ONCV_PBE-1.0.upf
        
        115.4 kB
      - I_ONCV_PBE-1.1.upf
        
        115.5 kB
      - I_ONCV_PBE-1.2.upf
        
        115.6 kB
      - I_ONCV_PBE_FR-1.1.upf
        
        167.4 kB
      - In_ONCV_PBE-1.0.upf
        
        115.4 kB
      - In_ONCV_PBE-1.1.upf
        
        115.5 kB
      - In_ONCV_PBE-1.2.upf
        
        115.6 kB
      - In_ONCV_PBE_FR-1.0.upf
        
        166.8 kB
      - Ir_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Ir_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Ir_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - K_ONCV_PBE-1.0.upf
        
        115.4 kB
      - K_ONCV_PBE-1.2.upf
        
        115.5 kB
      - K_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Kr_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Kr_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Kr_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - La_ONCV_PBE-1.0.upf
        
        141.0 kB
      - La_ONCV_PBE-1.2.upf
        
        141.1 kB
      - La_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Li_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Li_ONCV_PBE-1.2.upf
        
        90.1 kB
      - Mg_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Mg_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Mg_ONCV_PBE_FR-1.0.upf
        
        116.1 kB
      - Mn_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Mn_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Mn_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Mo_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Mo_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Mo_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - N_ONCV_PBE-1.0.upf
        
        90.1 kB
      - N_ONCV_PBE-1.2.upf
        
        90.2 kB
      - N_ONCV_PBE_FR-1.0.upf
        
        116.0 kB
      - Na_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Na_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Na_ONCV_PBE_FR-1.0.upf
        
        116.1 kB
      - Nb_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Nb_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Nb_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Ne_ONCV_PBE-1.0.upf
        
        90.1 kB
      - Ne_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Ni_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Ni_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Ni_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - O_ONCV_PBE-1.0.upf
        
        90.1 kB
      - O_ONCV_PBE-1.2.upf
        
        90.2 kB
      - O_ONCV_PBE-1.2.xml
        
        90.2 kB
      - O_ONCV_PBE_FR-1.0.upf
        
        116.0 kB
      - Os_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Os_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Os_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - P_ONCV_PBE-1.0.upf
        
        90.0 kB
      - P_ONCV_PBE-1.1.upf
        
        90.1 kB
      - P_ONCV_PBE-1.2.upf
        
        90.2 kB
      - P_ONCV_PBE_FR-1.1.upf
        
        116.1 kB
      - Pb_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Pb_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Pb_ONCV_PBE_FR-1.0.upf
        
        219.3 kB
      - Pd_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Pd_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Pd_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Pt_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Pt_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Pt_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Rb_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Rb_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Rb_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Re_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Re_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Re_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Rh_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Rh_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Rh_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Ru_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Ru_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Ru_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - S_ONCV_PBE-1.0.upf
        
        90.0 kB
      - S_ONCV_PBE-1.1.upf
        
        90.1 kB
      - S_ONCV_PBE-1.2.upf
        
        90.2 kB
      - S_ONCV_PBE_FR-1.1.upf
        
        116.1 kB
      - Sb_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Sb_ONCV_PBE-1.1.upf
        
        115.5 kB
      - Sb_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Sb_ONCV_PBE_FR-1.1.upf
        
        167.4 kB
      - Sc_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Sc_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Sc_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Se_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Se_ONCV_PBE-1.1.upf
        
        115.4 kB
      - Se_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Se_ONCV_PBE_FR-1.1.upf
        
        167.3 kB
      - Si_ONCV_PBE-1.0.upf
        
        90.0 kB
      - Si_ONCV_PBE-1.1.upf
        
        90.1 kB
      - Si_ONCV_PBE-1.2.upf
        
        90.2 kB
      - Si_ONCV_PBE_FR-1.1.upf
        
        116.1 kB
      - Sn_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Sn_ONCV_PBE-1.1.upf
        
        115.5 kB
      - Sn_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Sn_ONCV_PBE_FR-1.1.upf
        
        167.4 kB
      - Sr_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Sr_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Sr_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Ta_ONCV_PBE-1.0.upf
        
        140.9 kB
      - Ta_ONCV_PBE-1.1.upf
        
        141.0 kB
      - Ta_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Ta_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Tc_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Tc_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Tc_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Te_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Te_ONCV_PBE-1.1.upf
        
        115.5 kB
      - Te_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Te_ONCV_PBE_FR-1.1.upf
        
        167.4 kB
      - Ti_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Ti_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Ti_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Tl_ONCV_PBE-1.0.upf
        
        141.0 kB
      - Tl_ONCV_PBE-1.2.upf
        
        141.1 kB
      - Tl_ONCV_PBE_FR-1.0.upf
        
        219.3 kB
      - V_ONCV_PBE-1.0.upf
        
        115.4 kB
      - V_ONCV_PBE-1.2.upf
        
        115.5 kB
      - V_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - W_ONCV_PBE-1.0.upf
        
        140.9 kB
      - W_ONCV_PBE-1.1.upf
        
        141.0 kB
      - W_ONCV_PBE-1.2.upf
        
        141.1 kB
      - W_ONCV_PBE_FR-1.0.upf
        
        219.2 kB
      - Xe_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Xe_ONCV_PBE-1.1.upf
        
        115.5 kB
      - Xe_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Xe_ONCV_PBE_FR-1.1.upf
        
        167.4 kB
      - Y_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Y_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Y_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Zn_ONCV_PBE-1.0.upf
        
        115.4 kB
      - Zn_ONCV_PBE-1.2.upf
        
        115.5 kB
      - Zn_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
      - Zr_ONCV_PBE-1.0.upf
        
        115.5 kB
      - Zr_ONCV_PBE-1.2.upf
        
        115.6 kB
      - Zr_ONCV_PBE_FR-1.0.upf
        
        167.3 kB
    - wfreq_5.in
      
      266 Bytes
    - wstat_5.in
      
      133 Bytes
- MD_Simulations
  - DNNP_files
    - train
      - 1
        
        checkpoint
        
        289 Bytes
        
        graph1.pb
        
        1.6 MB
        
        input.json
        
        1.6 kB
        
        input_v2_compat.json
        
        2.2 kB
        
        lcurve.out
        
        1.2 MB
        
        out.json
        
        2.9 kB
        
        slurm-44428680.out
        
        3.5 kB
        
        slurm-44428803.out
        
        4.7 kB
        
        slurm-44428812.out
        
        1.5 MB
        
        sub.gpu.train
        
        479 Bytes
      - 2
        
        checkpoint
        
        289 Bytes
        
        graph2.pb
        
        1.6 MB
        
        input.json
        
        1.7 kB
        
        input_v2_compat.json
        
        2.2 kB
        
        lcurve.out
        
        1.2 MB
        
        out.json
        
        2.9 kB
        
        slurm-44428813.out
        
        1.5 MB
        
        sub.gpu.train
        
        479 Bytes
      - 3
        
        checkpoint
        
        289 Bytes
        
        graph3.pb
        
        1.6 MB
        
        input.json
        
        1.7 kB
        
        input_v2_compat.json
        
        2.2 kB
        
        lcurve.out
        
        1.2 MB
        
        out.json
        
        2.9 kB
        
        slurm-44428814.out
        
        1.5 MB
        
        sub.gpu.train
        
        479 Bytes
  - NEP_files
    - nep.txt
      
      63.5 kB
  - conf_ice.xyz
    
    9.1 kB
  - conf_water.xyz
    
    10.5 kB
  - i-pi
    - input_ice.xml
      
      31.0 kB
    - input_water.xml
      
      30.8 kB
    - lammps_dnnp.in
      
      867 Bytes
    - lammps_nep.in
      
      858 Bytes

NQE_Repository.zip