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  • Table of contents

Structure generation

CrySPY currently has three random structure generation modes: crystal (default), mol, and mol_bs. PyXtal (or find_wy) is used for the structure generation.

Table of contents

  • struc_mode = crystal
    • struc_mode = mol
      • struc_mode = mol_bs
        CrySPY
        • Home
        • About CrySPY
          • Crystal structure prediction
          • Searching algorithms
          • Interface
          • Logo
        • Version information
          • Version 1.3.0
          • Version 1.2.5
          • Version 1.2.4
          • Version 1.2.3
          • Version 1.2.2
          • Version 1.2.1
          • Version 1.2.0
          • Version 1.1.1
          • Version 1.1.0
          • Version 1.0.0
          • Version 0.10.3 or earlier
        • Installation
          • System requirements
            • Python
            • Structure optimizer
            • find_wy (optional)
          • CrySPY
            • CrySPY 1.3.0 or later
            • CrySPY 1.0.0 -- 1.2.5
            • CrySPY 0.10.3 or earlier
          • CrySPY utility (optional)
        • Tutorial
          • Random Search (RS)
            • ASE in your local PC
            • 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
          • Molecular crystal structure prediction
          • Random structure generation with MPI
        • Seaching algorithms
          • Random search (RS)
          • Evolutionary algorithm (EA)
          • Bayesian optimizaion (BO)
          • LAQA
        • Structure generation
          • struc_mode = crystal
          • struc_mode = mol
          • struc_mode = mol_bs
        • Features
          • Logging
          • Backup
          • Clean
          • Restriction on interatomic distances
          • CrySPY_ID in job files
          • Structure generation with MPI parallelization
          • Enthalpy
          • As library
        • Input file
          • File format
          • [basic] section
          • [structure] section
          • [VASP] section
          • [QE] section
          • [OMX] section
          • [soaip] section
          • [LAMMPS] section
          • [ASE] section
          • [EA] section
          • [BO] section
          • [LAQA] section
          • [option] section
          • Kpoint
        • 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
          • Examples
            • ase_chgnet_Sr4Co4O12
            • ase_Cu8_RS
            • soiap_Si8_RS
            • soiap_Si8_RS_mindist
            • vasp_Na8Cl8_RS
            • vasp_Sr4O4_RS_pv_term
            • qe_Si8_RS
            • qe_benzene_2_RS_mol
            • qe_Sr4O4_RS_pv_term
            • qe_Si16_LAQA
          • Scripts
            • extract_struc.py
            • pos2pkl.py
            • kpt_check.py
            • repeat_cryspy
            • print_pkl.py
        • FAQ
          • Can I change njob in the middle of the simulation?
        Link
        • GitHub repo
        • GitHub discussions
        • CrySPY utility
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