Structure Conversion Tools
This repository provides two Python utilities for converting atomistic simulation data between different formats commonly used in RuNNer, LAMMPS, and VASP workflows.
Contents
- VASP → RuNNer Converter
- Reads POSCAR (atomic positions, lattice vectors) and OUTCAR (energies, forces) from VASP calculations
- Converts lengths from Ångström to Bohr and energies from eV to Hartree
- Outputs RuNNer-formatted input.data files with:
- Lattice vectors
- Atomic positions and types
- Forces (in Hartree/Bohr)
- Total energy (in Hartree)
- RuNNer → LAMMPS Converter
- Converts RuNNer-format structure/trajectory files into LAMMPS-readable data files.