Research data for "Medium-range structural order in amorphous arsenic"

This repository contains raw data, plotting scripts, and workflow configurations to accompany the manuscript:

Medium-range structural order in amorphous arsenic
Yuanbin Liu, Yuxing Zhou, Richard Ademuwagun, Luc Walterbos,
Janine George, Stephen R. Elliott, Volker L. Deringer

Contents

1. Workflows/: Configuration files and scripts for running automated potential-generation workflows.
2. Figures/: Raw data and Jupyter notebooks used to generate the figures presented in the paper.
3. Potentials/: Resources related to the training of machine-learned interatomic potentials, including:
   • dataset/: Reference DFT data used for training, validation, and testing.
   • models/: Trained potential models.
   • training_script/: Scripts and configurations for reproducing the training workflow.
4. Structures/: Structural data of amorphous arsenic obtained from different functionals. Note: Amorphous phosphorus structures are referenced from the literature.

Note: Additional data on chemical bonding will be made available via Zenodo upon acceptance.

Installation

To install the required packages for reproducing workflows and figures, first create a clean Python environment (e.g., using conda or venv), then run:

pip install -r requirements.txt

License

The contents of the workflows folder are licensed under the MIT License (LICENSE_CODE).