Training Data and Trained Potentials for Article "Modulating Roughness and Ripple Dynamics in Hexagonal Boron Nitride via Defect Engineering"

Repository Contents This repository provides a set of files to get started with our trained ACE potentials in LAMMPS: YAML files (*.yaml) Contain the trained potential parameters output from the PACE training process. Example: ACE-BN25.yaml, ACE-hBN20.yaml. YACE files (*.yace) Input format for LAMMPS to directly use the trained potentials. Generated from the corresponding YAML files using: pace_yaml2yace <file>.yaml Example: ACE-BN25.yace, ACE-hBN20.yace. Dump files (*.dump) Example atomic configurations with defects, useful for testing and validation. Examples: 30B-centered-48-defect.dump, 30N-centered-48-defect.dump, 30sw-defect.dump. LAMMPS input file (ace.inp) A sample LAMMPS input script demonstrating how to run an NPT simulation with the trained potentials. The potential file used can be changed in the pair_coeff section.