About CrySPY
Crystal structure prediction
Searching algorithms
Interface
Logo
Installation
System requirements
find_wy (optional)
CrySPY
CrySPY utility (optional)
Tutorial
Random Search (RS)
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
Restriction on interatomic distances
Molecular crystal structure prediction
Structure generation
struc_mode = crystal
struc_mode = mol
struc_mode = mol_bs
Input file
File format
[basic] section
[structure] section
[VASP] section
[QE] section
[OMX] section
[soaip] section
[LAMMPS] section
[EA] section
[BO] section
[LAQA] section
[option] section
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
extract_struc.py
pos2pkl.py
kpt_check.py
Link
GitHub repo
GitHub releases
CrySPY utility
Google group
English
日本語
> CrySPY Utility
CrySPY Utility
See
Installation/CrySPY utility
to download.
Table of contents
extract_struc.py
pos2pkl.py
kpt_check.py