LeMat‑Bulk Dataset Overview

Dataset Description

Configuration Information

• compatible_pbe:

  • Features:
    • elements: sequence[string]
    • nsites: int
    • chemical_formula_anonymous: string
    • chemical_formula_reduced: string
    • chemical_formula_descriptive: string
    • nelements: int
    • dimension_types: sequence[int]
    • nperiodic_dimensions: int
    • lattice_vectors: sequence[sequence[float]]
    • immutable_id: string
    • cartesian_site_positions: sequence[sequence[float]]
    • species: string
    • species_at_sites: sequence[string]
    • last_modified: string
    • elements_ratios: sequence[float]
    • stress_tensor: sequence[sequence[float]]
    • energy: float
    • magnetic_moments: sequence[float]
    • forces: sequence[sequence[float]]
    • total_magnetization: float
    • dos_ef: float
    • functional: string
    • cross_compatibility: bool
    • entalpic_fingerprint: string
  • Splits:
    • train: 5,335,299 samples, 8,043,765,194 bytes
  • Download Size: 3,036,919,717 bytes
  • Dataset Size: 8,043,765,194 bytes

• compatible_pbesol:

  • Features: same as above
  • Splits:
    • train: 447,824 samples, 646,300,349 bytes
  • Download Size: 230,878,194 bytes
  • Dataset Size: 646,300,349 bytes

• compatible_scan:

  • Features: same as above
  • Splits:
    • train: 422,840 samples, 597,846,818 bytes
  • Download Size: 207,887,396 bytes
  • Dataset Size: 597,846,818 bytes

• non_compatible:

  • Features: same as above
  • Splits:
    • train: 519,627 samples, 818,845,899 bytes
  • Download Size: 268,949,608 bytes
  • Dataset Size: 818,845,899 bytes

Data Fields

Available Subsets

• Compatible, PBE (default): Rows filtered for DFT compatibility, containing only PBE records.
• Compatible, PBESol: Contains only PBESol data.
• Compatible, SCAN: Contains only SCAN data.
• All: All records.

Database Statistics

Methods

Compatibility Compliance

• Pseudopotentials: Ensure consistent pseudopotentials are used.
• Hubbard U Parameters: Exclude records containing specific elements.
• Spin Polarization: Exclude non‑spin‑polarized calculations.
• Convergence Criteria: No records were excluded based on convergence settings.
• Energy Above Convex Hull: High‑energy materials were not filtered.

Deduplication Method

• Compute bonds using the EconNN algorithm.
• Build a structure graph and hash it with the Weisfeiler‑Lehman algorithm.
• Add symmetry and composition information.
• Remove duplicate structures, keeping only the lowest‑energy entry.

Future Updates

• Planned release of band gap information for all materials.
• Unified energy corrections.
• Publication of Bader charges.