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  2. About CrySPY
  • Table of contents

About CrySPY

CrySPY is a crystal structure prediction tool written in Python, distributed under the MIT License.

Table of contents

  • Crystal structure prediction
    • Searching algorithms
      • Interface
        • Logo
          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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