Data and scripts for "Resolving Structural Avalanches in Amorphous Carbon with Arclength Continuation".
Necessary python modules can be found in requirements.txt.
Additionally, a LAMMPS install is required which includes the ML-PACE and REPLICA packages.
LACT is also required.
The GitHub version of this repository just contains scripts and utilities. A full version including data and plots has been released on Zenodo
scripts/ contains all of the main scripts used for continuation and analysis. A summary of what each script does can be found in scripts/README.md.
utils/ contains helpful utility functions used by a number of scripts.
Four investigations are present:
broad_exploration(used to generate figures 4 and C1).detailed_exploration(used to generate figures 2 and 3).neb_si(used to generate figure A1)overdamped_dynamics_si(used to generate figures D1 and D2)
Please view the README.md files in each for more details.
If the use or modification of anything provided here results in a publication, please cite the zenodo repository and associated paper.
This repository contains both software and data, which are licensed separately.
Software (source code, scripts, and documentation related to the software) is licensed under the MIT License. See the file LICENSE-MIT for details.
Data files (including all datasets, processed outputs, and derived data products) are licensed under the Creative Commons Attribution 4.0 International License (CC BY 4.0). See the file LICENSE-CC-BY-4.0 for details.
Unless otherwise stated, files are covered by the license corresponding to their category (software or data). If a file specifies a different license in its header or accompanying documentation, that specification takes precedence.