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ALIGNN: Atomistic Line Graph Neural Network

Metadata Updated: March 14, 2025

Graph neural networks (GNN) have been shown to provide substantial performance improvements for atomistic material representation and modeling compared with descriptor-based machine learning models. While most existing GNN models for atomistic predictions are based on atomic distance information, they do not explicitly incorporate bond angles, which are critical for distinguishing many atomic structures. Furthermore, many material properties are known to be sensitive to slight changes in bond angles. We present an Atomistic Line Graph Neural Network (ALIGNN), a GNN architecture that performs message passing on both the interatomic bond graph and its line graph corresponding to bond angles. We demonstrate that angle information can be explicitly and efficiently included, leading to improved performance on multiple atomistic prediction tasks. We ALIGNN models for predicting 52 solid-state and molecular properties available in the JARVIS-DFT, Materials project, and QM9 databases. ALIGNN can outperform some previously reported GNN models on atomistic prediction tasks with better or comparable model training speed.

Access & Use Information

Public: This dataset is intended for public access and use. License: See this page for license information.

Downloads & Resources

References

https://doi.org/10.1038/s41524-021-00650-1

Dates

Metadata Created Date March 14, 2025
Metadata Updated Date March 14, 2025
Data Update Frequency irregular

Metadata Source

Harvested from NIST

Additional Metadata

Resource Type Dataset
Metadata Created Date March 14, 2025
Metadata Updated Date March 14, 2025
Publisher National Institute of Standards and Technology
Maintainer
Identifier ark:/88434/mds2-3170
Data First Published 2024-11-22
Language en
Data Last Modified 2024-02-07 00:00:00
Category Physics:Condensed matter, Materials:Modeling and computational material science, Chemistry:Theoretical chemistry and modeling
Public Access Level public
Data Update Frequency irregular
Bureau Code 006:55
Metadata Context https://project-open-data.cio.gov/v1.1/schema/data.json
Schema Version https://project-open-data.cio.gov/v1.1/schema
Catalog Describedby https://project-open-data.cio.gov/v1.1/schema/catalog.json
Harvest Object Id 80cd668c-03bb-412e-8446-eafbbe75d68f
Harvest Source Id 74e175d9-66b3-4323-ac98-e2a90eeb93c0
Harvest Source Title NIST
Homepage URL https://data.nist.gov/od/id/mds2-3170
License https://www.nist.gov/open/license
Program Code 006:045
Related Documents https://doi.org/10.1038/s41524-021-00650-1
Source Datajson Identifier True
Source Hash efc006e64f6184ec74e0459b4e8497b76ef3f36d30deb7fa5778c89b841b6961
Source Schema Version 1.1

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