Characterizing Defect Dynamics in Silicon Carbide Using Symmetry-Adapted Collective Variables and Machine Learning Interatomic Potentials
This repository contains the following components:
- PLUMED libraries for PINES CV — source and input files for implementing PINES collective variables (CVs).
- PINES CV training scripts — scripts for training the PINES model and generating PLUMED-compatible input files.
- LJ prior potential training and Allegro delta-learning scripts — used for training a Lennard-Jones (LJ) prior and fine-tuning via the Allegro machine learning potential.
- Example input files — ready-to-run enhanced sampling setup with LAMMPS.