Research data supporting "Atomic cluster expansion potential for the Si–H system"

This repository supports the following work:

Louise A.M. Rosset and Volker L. Deringer, Phys. Rev. B, 2026, 10, 044604

Models

We provide all the models generated and discussed in this study in the models folder, including the models generated in both ablation studies, and the symmetric vs antisymmetric models.

Data

The labelled datasets are available in the datasets folder, both in .xyz format and .pkl.gzip format. A pickled dataframe is provides additional information, which can be loaded with pandas as follows:

import pandas as pd
df=pd.read_pickle('./data/datasets/combined-to-Ite6-filtered-Fmag-50-Emax-0-min-Si-1.6-SiH-1.0-train.pkl.gzip',compression="gzip")
df.keys()

Index(['energy', 'forces', 'ase_atoms', 'energy_corrected', 'atomic_env',
    'nnb', 'F_max', 'nb_atoms', 'e_corrected_per_atom', 'volume',
    'vol_per_atom', 'config', 'config_color', 'bulk', 'bulk_color', 'label',
    'ev_color', 'comp_dict', 'nH', 'cH', 'nSi', 'cSi', 'iteration',
    'force_mag', 'min_Si', 'min_H', 'min_SiH', 'min_dists'],
    dtype='object')

All data generated for the validation of the potential are available in the paper folder.

Data analysis

We provide our scripts for the analysis and plotting of all figures in the manuscript in the scripts folders.

Supplemental structural analysis for a-Si:H

We provide supplemental real-space structural analysis of the a-Si:H structures for increasing H content in this notebook.

We also provide a comparison of the predicted structure factor of models of 1,000 atoms against models of 10,000 atoms in this notebook.