• Citation: L.C. Erhard, J. Rohrer, K. Albe, and V.L. Deringer (2024), "Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning", Nature Communications 15(1), 1927. DOI: 10.1038/s41467-024-45840-9.
    Abstract: Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well-known silicon dioxide, there are phases with different stoichiometric composition and nanostructured composites. One of the key challenges in understanding the Si-O system is therefore to accurately account for its nanoscale heterogeneity beyond the length scale of individual atoms. Here we show that a unified computational description of the full Si-O system is indeed possible, based on atomistic machine learning coupled to an active-learning workflow. We showcase applications to very-high-pressure silica, to surfaces and aerogels, and to the structure of amorphous silicon monoxide. In a wider context, our work illustrates how structural complexity in functional materials beyond the atomic and few-nanometre length scales can be captured with active machine learning.

    Notes: This listing is for the Finnis-Sinclair-like (N=2) ACE model.

  • See Computed Properties
    Notes: This file was provided by Sergei Starikov on July 15, 2026. The .yaml file is the fitted potential in the original format, while the .yace file is in the LAMMPS-compatible format. The link was pulled from the paper and contains training and testing data.
    File(s): Link(s):
Date Created: October 5, 2010 | Last updated: August 12, 2026