Machine Learning tools

Useful tools on web for free

• AENET

• AMP

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)