https://tomoki-yamashita.github.io/CrySPY_doc/index.htmlCrySPY (pronounced as crispy) is a crystal structure prediction tool written in Python. CrySPY automates the following: Structure generation Submitting jobs for structure optimization Collecting data for structure optimization Selecting candidates using machine learning High-throughput exploration using universal machine learning potentials CrySPY can be install by pip install csp-cryspy. Latest version CrySPY 1.5.0 (2026 October 17)Hugoen-ushttps://tomoki-yamashita.github.io/CrySPY_doc/version_info/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/version_info/index.htmlTable of contents Version 1.5.0 Version 1.4.3 Version 1.4.2 Version 1.4.1 Version 1.4.0 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 earlierhttps://tomoki-yamashita.github.io/CrySPY_doc/installation/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/installation/index.htmlNote You need (CrySPY + Python environment + structure optimizer) in your workstation, super computer, etc. 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 CrySPY Utility (Optional)https://tomoki-yamashita.github.io/CrySPY_doc/command/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/command/index.htmlMain Command cryspy Subcommand cryspy-Eplot (since v1.4.1) cryspy-calc-convex-hull (since v1.4.2) cryspy-skip (since v1.4.2) cryspy-print (since v1.5.0) cryspy-extract-struc (since v1.5.0)https://tomoki-yamashita.github.io/CrySPY_doc/tutorial/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/tutorial/index.htmlInfo Beginners are encouraged to start with a random search. Additional example files not included in the tutorials are also available in CrySPY utility. . Table of Contents Random Search (RS) Evolutionary Algorithm (EA) Variable-Composition Evolutionary Algorithm (EA-vc) Bayesian Optimization (BO) LAQA Loading Initial Structures Molecular Crystal Structure Prediction Random Structure Generation with MPI Interactive Mode (Jupyter Notebook)https://tomoki-yamashita.github.io/CrySPY_doc/interface/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/interface/index.html2025 July 12, updated CrySPY supports multiple structure optimizers: First-principles calculation VASP Quantum Espresso OpenMX (CrySPY 0.9.0 or later) Interatomic potential soiap LAMMPS Other (Machine learning potentials and other models that support ASE) ASE (CrySPY 1.2.0 or later) Interactive mode（ASE）（CrySPY 1.4.0 or later） At least one optimizer is required. Algorithm Compatibility 1.4.2: EA-vc supports VASP RS EA EA-vc BO LAQA VASP ✓ ✓ ✓ ✓ ✓ Quantum Espresso ✓ ✓ ✓ ✓ ✓ OpenMX ✓ ✓ × ✓ × soiap ✓ ✓ × ✓ ✓ LAMMPS ✓ ✓ × ✓ × ASE ✓ ✓ ✓ ✓ × Interactive (ASE) ✓ ✓ ✓ × × Option Compatibility energy_step_flag struc_step_flag force_step_flag stress_step_flag VASP ✓ ✓ ✓ ✓ Quantum Espresso ✓ ✓ ✓ ✓ OpenMX × × × × soiap ✓ ✓ ✓ ✓ LAMMPS × × × × ASE × × × ×https://tomoki-yamashita.github.io/CrySPY_doc/search_algo/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/search_algo/index.htmlTable of Contents Random Search (RS) Evolutionary Algorithm (EA) Crossover Permutation Strain Tournament Selection Roulette Selection Variable-Composition Evolutionary Algorithm (EA-vc) Crossover (vc) Addition Elimination Substitution Bayesian Optimization (BO) LAQAhttps://tomoki-yamashita.github.io/CrySPY_doc/structure_generation/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/structure_generation/index.htmlCrySPY 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_bshttps://tomoki-yamashita.github.io/CrySPY_doc/features/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/features/index.htmlTable of Contents Logging Backup Clean Loading Initial Structures Restriction on Interatomic Distances Job File Auto-Rewriting Structure Generation with MPI Parallelization Enthalpy Interactive Mode Energy Plot Charge Neutrality Condition Composition Constraints Skip Calculationshttps://tomoki-yamashita.github.io/CrySPY_doc/input/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/input/index.htmlDescription of the input file, cryspy.in. Table of Contents File Format [basic] Section [structure] Section [VASP] Section [QE] Section [OMX] Section [soiap] Section [LAMMPS] Section [ASE] Section [EA] Section [BO] Section [LAQA] Section [visual] Section [option] Section Kpointhttps://tomoki-yamashita.github.io/CrySPY_doc/data_format/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/data_format/index.htmlAll pickle data are stored in the ./data/pkl_data/ directory. A Jupyter notebook for analyzing the pkl data (pkl_data.ipynb) is also provided. 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 Datahttps://tomoki-yamashita.github.io/CrySPY_doc/cryspy_utility/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/cryspy_utility/index.htmlSee Installation/CrySPY Utility to download. Examples Various examples are available in CrySPY_utility/examples (GitHub). Scripts You can find useful scripts in CrySPY_utility/script (GitHub). repeat_cryspy extract_struc.py (legacy) print_pkl.py (legacy) pos2pkl.py kpt_check.pyhttps://tomoki-yamashita.github.io/CrySPY_doc/faq/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/faq/index.htmlTable of Contents Can I Change njob in the Middle of the Simulation?https://tomoki-yamashita.github.io/CrySPY_doc/logo/index.htmlMon, 01 Jan 0001 00:00:00 +0000https://tomoki-yamashita.github.io/CrySPY_doc/logo/index.htmlPNG (Transparent Background) JPG