Trained Spectral Neighbor Analysis Potential (SNAP)

This repository contains the trained Spectral Neighbor Analysis Potential (SNAP)

1. SNAP for Ti₃SiC₂ MAX Phase

Paper: "Unveiling Kink Band Formation Mechanism in MAX Phases"

The following files are included in this repository:

• TSC_commat.snapcoeff – SNAP coefficient file
• TSC_commat.snapparam – SNAP parameter file

Usage Instructions

To apply SNAP in LAMMPS simulations, include the following commands in input script:

pair_style snap
pair_coeff * * TSC_commat.snapparam TSC_commat.snapcoeff Ti Si C

Citation

If use this potential, please cite the following paper:
"Unveiling Kink Band Formation Mechanism in MAX Phases (Communications Materials)" (DOI will be added soon).