taconverter

Converter for input files for the machine learning architectures VASP ML, N2P2 and models reading ase XYZ files (e.g. MACE), developed within the special research programme TACO

Use

from taconverter import *
structures = read_N2P2("example_N2P2.txt") # Read N2P2 file
structures = reorder(structures) #Reorder atoms and structures for VASP (optional)
write_MLAB("example_MLAB",structures) # Write VASP ML_AB file
write_XYZ("example_XYZ",structures) # Write ase XYZ file

Available functions:

• read_N2P2(): reads N2P2 input files
• read_MLAB(): reads VASP ML_AB input files
• read_XYZ(): reads ase extended XYZ files
• write_N2P2(): writes N2P2 input files
• write_MLAB(): writes VASP ML_AB input files
• write_XYZ(): writes ase extended XYZ files
• reorder(): reorders atoms within a conformation as well as the sequence of conformations for VASP. This is optional, and reordering can also be done by VASP later