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CrySPY Utility

See Installation/CrySPY utility to download. Some (but not all) examples can also be downloaded from this document site.

Table of contents

  • 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
                                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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