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"phase": "Per-Source Reports",
"timestamp": "2026-07-21 21:38:01",
"total_entries": 266732,
"sources": {
"mp": {
"source": "mp",
"full_name": "Materials Project",
"count": 69279,
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},
"validated": {
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"pct": 36.96
},
"raw": {
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"pct": 0.1
}
},
"families": {
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"count": 28727,
"pct": 41.47
},
"intermetallic": {
"count": 14148,
"pct": 20.42
},
"halide_sse": {
"count": 9082,
"pct": 13.11
},
"sulfide_sse": {
"count": 7666,
"pct": 11.07
},
"oxide": {
"count": 4338,
"pct": 6.26
},
"polyanion": {
"count": 2669,
"pct": 3.85
},
"unknown": {
"count": 1664,
"pct": 2.4
},
"nasicon": {
"count": 558,
"pct": 0.81
},
"borohydride": {
"count": 406,
"pct": 0.59
},
"garnet": {
"count": 21,
"pct": 0.03
}
},
"formation_energy_per_atom": {
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"missing": 0,
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},
"energy_above_hull": {
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"missing": 0,
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"mean": 0.1657,
"median": 0.0671,
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"band_gap": {
"n": 69279,
"missing": 0,
"missing_pct": 0.0,
"mean": 1.2743,
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"std": 1.5821,
"min": 0.0,
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"structure": {
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"density_median": 3.67,
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"space_group_missing": 0
},
"top_elements": {
"O": 44805,
"Li": 19806,
"Mg": 17807,
"Na": 12356,
"P": 10211,
"Ca": 8115,
"Mn": 7712,
"K": 7515,
"Si": 7348,
"Al": 7318
},
"cross_source_overlap": {
"jarvis": {
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},
"oqmd": {
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}
},
"metadata": {
"known_biases": [
"Overrepresents known stable phases",
"Underrepresents metastable phases relevant to battery cycling",
"Li/Na compounds well-represented but not comprehensive for solid electrolytes"
],
"strengths": [
"Highest metadata completeness (100% for all fields)",
"Consistent DFT protocol across all entries",
"Space group verified for every entry",
"Actively maintained and corrected",
"Widely cited and trusted"
],
"weaknesses": [
"Only contains thermodynamically stable/metastable compounds",
"Limited battery-specific properties (no conductivity, migration barriers)",
"Some computed properties may differ from experiment (band gap underestimation)",
"Inorganic only \u2014 no polymer/organic electrolytes"
]
}
},
"oqmd": {
"source": "oqmd",
"full_name": "Open Quantum Materials Database",
"count": 171780,
"pct_of_total": 64.4,
"tiers": {
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"raw": {
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}
},
"families": {
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},
"layered_oxide": {
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},
"sulfide_sse": {
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},
"oxide": {
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},
"halide_sse": {
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"pct": 3.4
},
"unknown": {
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},
"polyanion": {
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},
"borohydride": {
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}
},
"formation_energy_per_atom": {
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"median": 0.0599,
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"energy_above_hull": {
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"missing": 0,
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"median": 0.3537,
"std": 0.518,
"min": 0.0,
"max": 47.0331
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"band_gap": {
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"missing": 151,
"missing_pct": 0.09,
"mean": 0.2687,
"median": 0.0,
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"min": 0.0,
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"structure": {
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},
"top_elements": {
"Zn": 39124,
"Li": 39010,
"Mg": 37449,
"Na": 25666,
"Ca": 22938,
"K": 22246,
"O": 18529,
"Cu": 10704,
"Mn": 9946,
"Co": 9934
},
"cross_source_overlap": {
"jarvis": {
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},
"mp": {
"formulas_in_common": 225
}
},
"metadata": {
"known_biases": [
"Coordinate artifact (\u221a3/4 min_dist) now repaired \u2014 68% of entries affected",
"Space group not computed during ingest \u2014 100% missing",
"Volume set to 0 in original ingest for ~28% of entries",
"Higher proportion of unstable/metastable phases than MP",
"Composition search over-represents certain alloy families"
],
"strengths": [
"Largest open DFT database (817k raw entries)",
"Covers many metastable phases relevant to battery applications",
"Properties match MP within 0.21 eV/atom FE MAE for overlapping formulas",
"Band gap agreement with JARVIS is excellent (MAE 0.10 eV)",
"All 266k entries have complete FE, EaH, BG coverage"
],
"weaknesses": [
"Space group cannot be trusted \u2014 100% missing, needs symmetry recomputation",
"Volume cannot be trusted for ~28% of entries (still show 0 from original ingest)",
"Coordinate repair was necessary for 68% of entries",
"No standard versioning or API",
"Some multi-element formulas are concatenated without separators (e.g., Mg12Ni6Pr6)"
]
}
},
"jarvis": {
"source": "jarvis",
"full_name": "JARVIS-DFT (Joint Automated Repository for Various Integrated Simulations)",
"count": 25673,
"pct_of_total": 9.63,
"tiers": {
"gold": {
"count": 23567,
"pct": 91.8
},
"raw": {
"count": 2106,
"pct": 8.2
}
},
"families": {
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"count": 10879,
"pct": 42.38
},
"layered_oxide": {
"count": 5534,
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},
"halide_sse": {
"count": 3887,
"pct": 15.14
},
"sulfide_sse": {
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},
"oxide": {
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"pct": 6.47
},
"unknown": {
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},
"polyanion": {
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"pct": 1.86
},
"borohydride": {
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"garnet": {
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"nasicon": {
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},
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"band_gap": {
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"structure": {
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"space_group_missing": 0
},
"top_elements": {
"O": 8932,
"Li": 8033,
"Mg": 5074,
"Na": 4022,
"Zn": 3738,
"Ca": 3719,
"K": 3180,
"F": 2272,
"Mn": 1739,
"S": 1582
},
"cross_source_overlap": {
"mp": {
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},
"oqmd": {
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}
},
"metadata": {
"known_biases": [
"EaH not computed \u2014 100% missing",
"Overlaps heavily with MP (11,741 formulas in common)",
"TBmBJ band gaps differ systematically from PBE (MAE 0.29 eV vs MP)",
"Smaller dataset (28k raw) limits family diversity"
],
"strengths": [
"TBmBJ band gaps are more accurate than standard PBE",
"25,673 entries can serve as band gap correction dataset",
"High structural agreement with MP (78.6% space group match)",
"Complete metadata (space group, volume, density for every entry)",
"Public domain license (CC0) \u2014 no restrictions",
"78% of entries qualify for Gold tier"
],
"weaknesses": [
"No energy above hull \u2014 cannot assess thermodynamic stability",
"Only 26k entries vs 69k (MP) and 172k (OQMD)",
"Overlaps 98% with MP \u2014 limited unique coverage",
"Some materials are not SSB-relevant"
]
}
}
},
"overlap_matrix": {
"mp_oqmd": {
"pair": "mp\u2194oqmd",
"overlap": {
"formulas_in_common": 225
}
},
"jarvis_mp": {
"pair": "jarvis\u2194mp",
"overlap": {
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}
},
"jarvis_oqmd": {
"pair": "jarvis\u2194oqmd",
"overlap": {
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}
}
}
} |