Preview

water_ir_spectrum
- 0_MD
  - 0_build_i-pi
    
    61 Bytes
  - 1_run_i-pi
    
    407 Bytes
  - input.xml
    
    1.3 kB
  - simulation.pos_0.xyz
    
    3.5 GB
  - simulation.vel_0.extxyz
    
    6.8 GB
  - water_216.xyz
    
    31.2 kB
- 1_ML
  - 0_train
    
    23 Bytes
  - 1_export
    
    47 Bytes
  - 2_eval
    
    15 Bytes
  - eval.py
    
    1.0 kB
  - model.ckpt
    
    7.1 MB
  - options.yaml
    
    777 Bytes
  - predicted_water_dipoles_MD.txt
    
    3.8 MB
  - water_dipole_dataset.mts
    
    142.8 kB
  - water_dipole_dataset.xyz
    
    78.4 MB
- 2_IR_spectrum
  - 0_compute_currents
    
    39 Bytes
  - 1_plot_spectrum
    
    27 Bytes
  - IR_light_expt.txt
    
    15.4 kB
  - compute_point_charge_current.py
    
    599 Bytes
  - compute_spectrum.py
    
    3.4 kB
  - dipole_current_qTIP4Pf.txt
    
    3.8 MB
  - ir_spectrum_water.pdf
    
    142.3 kB
- README.md
  
  1.5 kB