Datasets:

Scandium-Labs
/

Scandium-Dataset

{
    # Identity
    "source": str,            # "mp", "oqmd", or "jarvis"
    "source_id": str,         # Original database ID
    "formula": str,           # Reduced formula
    
    # Properties
    "formation_energy_per_atom": float,   # eV/atom
    "energy_above_hull": float,           # eV/atom (null for JARVIS)
    "band_gap": float,                    # eV
    
    # Structure
    "structure_json": str,    # JSON-encoded pymatgen Structure
    "nsites": int,
    "volume": float,          # Å³
    "density": float,         # g/cm³
    "space_group": int,       # International number
    "space_group_symbol": str,
    
    # Composition
    "elements": [str],        # Element list (with repetitions)
    "anions": [str],          # Anion elements
    
    # Classification
    "families": [str],        # Material families
    "carrier_elements": [str], # Mobile ions (Li, Na, etc.)
    "is_metal": bool,
    "magnetic_ordering": str or None,
    "is_experimental": bool,
    
    # Quality
    "quality_score": float,   # 0-100 composite
    "quality_sub_scores": {
        "geometry": int,      # 0-25
        "dft": int,           # 0-20
        "metadata": int,      # 0-15
        "novelty": int,       # 0-20
        "chemical": int       # 0-15 (yes, sums to 95 not 100)
    },
    "quality_flags": [str],
    
    # Tiering
    "tier": str,              # "gold", "validated", "raw"
    "tier_gates": {str: bool},
    "strict_gold": {
        "is_strict_gold": bool,
        "gates": {str: bool},
        "confidence_calibration": {...}
    },
    
    # Provenance
    "provenance": {
        "source": str,
        "source_id": str,
        "checksum": str,
        "repairs_applied": [dict],
        "dedup_resolution": dict or None,
        "tier_assignment": dict,
        "version": str
    },
    
    # Dedup
    "duplicate_group": int or None,
    
    # References
    "references": [str],
    "source_weight": float,   # 1.0 for all entries
}

Source Integration

Materials Project (MP)

API: pymatgen MPRester
Filter: chemsys includes Li, Na, Mg, Ca, Zn, Al, K
Completeness: 100% for all metadata fields
Count: 69,279 entries

OQMD

API: jarvis-tools data("oqmd_3d_no_cfid")
Count: 171,780 entries
Known issues: All resolved via repair pipeline

JARVIS-DFT

API: jarvis-tools data("jarvis_dft_3d")
Count: 25,673 entries
Limitation: No energy_above_hull (fundamental)

Family Classification

Each entry is classified into one or more material families based on element composition:

Family	Criteria	Battery Relevance
intermetallic	No O, S, F, Cl, Br, I	Low
layered_oxide	Has O + Li/Na + transition metal	High
sulfide_sse	Has S + Li/Na	Critical
halide_sse	Has F/Cl/Br/I + Li/Na	Critical
polyanion	Has O + P/S + Li/Na	High
nasicon	Na/Zr/Si/P pattern	Critical
garnet	Li/La/Zr pattern	Critical
borohydride	Has B + H + Li/Na	Medium
oxide	Has O, not otherwise classified	Medium

Three Editions

Edition	Scope	Entries
General	All entries	266,732
Battery	Battery families only	82,925
Electrolyte	Strict Gold, battery, no OQMD	41,665