JARVIS-DFT 3D: Materials Properties from Density Functional Theory Calculations

JARVIS-DFT 3D dataset contains properties for 3D materials calculated using density functional theory. The dataset is 1.4 GB in size and is stored in JSON format. It was authored by Kamal Choudhary and last updated on May 9, 2026.

Use Cases

• Predicting bulk material properties based on 3D atomic structure data.
• Training machine learning models for materials discovery and design.
• Benchmarking computational methods against density functional theory results.
• Analyzing correlations between structural features and calculated properties.

Strengths

• Dataset size is 1.4 GB, indicating a substantial collection of data.
• The dataset is openly licensed under CC-BY-4.0.
• Associated tools and notebooks are provided via a GitHub repository.

Limitations

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

Provenance

Source

JARVIS project at NIST (National Institute of Standards and Technology), based on provided URLs.

Collection Method

Calculated using density functional theory (DFT), as indicated by the dataset name and associated project.

Freshness

Last updated 2026-05-09 07:44:21; freshness should be verified.