LeMat-Rho: 69,000 Inorganic Crystal Structures with Charge Density Data

69,117 inorganic crystal structures computed with the r2SCAN meta-GGA functional in VASP. The dataset features charge densities, Bader charges, forces, stresses, and energies, and is part of the LeMaterial ecosystem. It was last updated on June 10, 2026.

Use Cases

• Train machine learning models for predicting material properties based on computed energies and forces.
• Develop surrogate models for charge density analysis using the provided 15×15×15 grid data.
• Benchmark computational chemistry methods using the Bader charge data covering 59,613 materials.
• Analyze structural stability and bonding in inorganic crystals using the provided forces and stresses.

Strengths

• 69,117 materials provide a substantial basis for training data-hungry models.
• Includes multiple computed properties per structure: charge densities, Bader charges, forces, stresses, and energies.
• Bader charge analysis is available for 86.2% (59,613) of the materials.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• The charge density grid is described as 'lossy', suggesting potential data compression or reduction.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Aggregated from AFLOW, OQMD, and Materials Project databases.

Collection Method

Computed using the r2SCAN meta-GGA functional in VASP.

Freshness

Last updated 2026-06-10 07:36:32; freshness should be verified.