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  • Table of contents

Examples

Table of contents

  • 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
                      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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