OQMD: DFT-Computed Thermodynamic and Structural Properties of Materials

A prior version of the Open Quantum Materials Database (OQMD) containing density functional theory (DFT) calculations. The dataset was curated by the jablonkagroup and last updated on 2025-05-06. It is licensed under CC-BY 4.0.

Use Cases

• Predicting material stability based on computed thermodynamic properties.
• Training graph neural networks for materials property regression using structural data.
• Screening candidate materials for specific applications using DFT-derived features.
• Benchmarking machine learning models for materials informatics tasks.

Strengths

• Based on a recognized database (OQMD) for computational materials science.
• Licensed under the permissive CC-BY 4.0 license.
• Last updated on 2025-05-06, indicating recent maintenance.

Limitations

• Description metadata is limited; actual data quality requires manual inspection after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count, file formats, and sample data are unknown, which may limit suitability assessment.

Provenance

Source

Open Quantum Materials Database (OQMD), compiled by jablonkagroup.

Collection Method

A compilation of a prior version of the OQMD database.

Time Range

The temporal coverage of the underlying DFT calculations is not specified.

Freshness

Last updated 2025-05-06 06:31:35; freshness should be verified.

Geography

Spatial coverage is not specified; data is likely global or non-geographic.