Machine learning on multiple topological materials datasets

DOI

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are developed to categorize materials into five distinct topological types, with the XGBoost model achieving an impressive 85.2% classification accuracy. By conducting generalization tests on different sub-datasets, differences are identified between the original datasets in terms of topological types, chemical elements, unknown magnetic compounds, and feature space coverage. Their impact on model performance is analyzed. Turning to the simpler binary classification between trivial insulators and nontrivial topological materials, three different approaches are also tested. Key characteristics influencing material topology are identified, with the maximum packing efficiency and the fraction of p valence electrons being highlighted as critical features.

Identifier
DOI https://doi.org/10.24435/materialscloud:zk-gc
Related Identifier https://topoclass.modl-uclouvain.org
Related Identifier https://doi.org/10.1038/s41524-025-01687-2
Related Identifier https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fgnv15-27a69%2Ffiles%2Ftopoclass.chemiscope.json.gz%2Fcontent%3Ffilename%3Dtopoclass.chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Azk-gc
Related Identifier https://optimade.materialscloud.org/archive/zk-gc
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:m0-zg
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:2573
Provenance
Creator He, Yuqing; De Breuck, Pierre-Paul; Weng, Hongming; Giantomassi, Matteo; Rignanese, Gian-Marco
Publisher Materials Cloud
Contributor Rignanese, Gian-Marco
Publication Year 2025
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/octet-stream; application/gzip; text/markdown
Discipline Materials Science and Engineering