Welcome to Lipai’s site!¶
About Me:¶
Tools:¶
Scripts and codes:¶
- Vasp
- Scripts for job management system on super-computer
- kMC simulation
- Machine Learning tools
- Useful tools on web for free
- Scripts
- GAP Usage (Python/Bash)
- Calculate MSD from unwraped XYZ file (Python/Fortran)
- Aenet calculator that can be used in ASE
- Uniformly extract partial structures from a xyz set file.
- Extract data from Gaussian output file *.log to series XSF files (Bash)
- Convert lammps structure to xyz file (Bash)
- Extract data from OUTCAR to series XSF files as AENET training set (Bash)
- Extract data from OUTCAR to series XYZ files as GAP training set (Bash)
- Convert POSCAR(VASP) structure to LAMMPS structure file (Fortran)
- Convert POSCAR created by ASE to raw file as DeePMD-kit training set (Bash)
- Convert POSCAR to XSF files (Bash)
- Calculate species numbers in a large configuration (Python)
- Extract poscar files from traj.xyz (Python)
- Convert XDATCAR(VASP) trajectory to unwraped xyz file (Python)
- Convert xsf file to raw file as DeePMD-kit training set (Bash)
- Convert xsf file to xyz file as GAP training set (Bash)
- Convert xyz file to XDATCAR (VASP) file (Python)
- Python Scripts
Blog Articles:¶
Tutorials:¶
Galleries:¶
Supports:¶
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