CrySPY
  • About CrySPY
    • Crystal structure prediction
    • Searching algorithms
    • Interface
    • Logo
  • Installation
    • System requirements
    • find_wy (optional)
    • CrySPY
    • CrySPY utility (optional)
  • Tutorial
    • Random Search (RS)
      • soiap in your local PC
      • VASP
      • QE
      • OpenMX
      • LAMMPS
      • External program
      • Check cryspy.in
      • Script to run
      • Firsrt run
      • Submit job
      • Check results
      • Append structures
      • Analysis and visualization
      • Load external data
    • Evolutionary Algorithm (EA)
    • Bayesian Optimization (BO)
    • LAQA
    • Restriction on interatomic distances
    • Molecular crystal structure prediction
  • Structure generation
    • struc_mode = crystal
    • struc_mode = mol
    • struc_mode = mol_bs
  • Input file
    • File format
    • [basic] section
    • [structure] section
    • [VASP] section
    • [QE] section
    • [OMX] section
    • [soaip] section
    • [LAMMPS] section
    • [EA] section
    • [BO] section
    • [LAQA] section
    • [option] section
  • Data format
    • Common data
      • Initial and optimized structure data
      • Result data
    • Random Search (RS)
    • Evolutionary algorithm (EA)
    • Bayesian Optimization (BO)
    • LAQA
    • Optional data
      • Energy step data
      • Structure step data
      • Force step data
      • Stress step data
  • CrySPY Utility
    • extract_struc.py
    • pos2pkl.py
    • kpt_check.py

Link

  • GitHub repo
  • GitHub releases
  • CrySPY utility
  • Google group
> Data format

Data format

All pickle data are stored in the ./data/pkl_data/ directory.

Table of contents

  • Common data
    • Initial and optimized structure data
    • Result data
  • Random Search (RS)
  • Evolutionary algorithm (EA)
  • Bayesian Optimization (BO)
  • LAQA
  • Optional data
    • Energy step data
    • Structure step data
    • Force step data
    • Stress step data