| { |
| "phase": "Per-Source Reports", |
| "timestamp": "2026-07-21 21:38:01", |
| "total_entries": 266732, |
| "sources": { |
| "mp": { |
| "source": "mp", |
| "full_name": "Materials Project", |
| "count": 69279, |
| "pct_of_total": 25.97, |
| "tiers": { |
| "gold": { |
| "count": 43607, |
| "pct": 62.94 |
| }, |
| "validated": { |
| "count": 25606, |
| "pct": 36.96 |
| }, |
| "raw": { |
| "count": 66, |
| "pct": 0.1 |
| } |
| }, |
| "families": { |
| "layered_oxide": { |
| "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": { |
| "n": 69279, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": -1.7015, |
| "median": -2.0059, |
| "std": 1.1343, |
| "min": -4.3739, |
| "max": 4.9432 |
| }, |
| "energy_above_hull": { |
| "n": 69279, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": 0.1657, |
| "median": 0.0671, |
| "std": 0.3879, |
| "min": 0.0, |
| "max": 7.6076 |
| }, |
| "band_gap": { |
| "n": 69279, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": 1.2743, |
| "median": 0.5252, |
| "std": 1.5821, |
| "min": 0.0, |
| "max": 8.7581 |
| }, |
| "quality_scores": { |
| "mean": 87.44, |
| "median": 88.0, |
| "histogram": { |
| "0.0-10.0": 0, |
| "10.0-20.0": 0, |
| "20.0-30.0": 0, |
| "30.0-40.0": 0, |
| "40.0-50.0": 0, |
| "50.0-60.0": 0, |
| "60.0-70.0": 9, |
| "70.0-80.0": 133, |
| "80.0-90.0": 69137, |
| "90.0-100.0": 0 |
| } |
| }, |
| "structure": { |
| "volume_median": 336.87, |
| "volume_missing": 0, |
| "density_median": 3.67, |
| "space_group_n_unique": 221, |
| "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": { |
| "formulas_in_common": 11741 |
| }, |
| "oqmd": { |
| "formulas_in_common": 225 |
| } |
| }, |
| "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": { |
| "validated": { |
| "count": 114984, |
| "pct": 66.94 |
| }, |
| "raw": { |
| "count": 56796, |
| "pct": 33.06 |
| } |
| }, |
| "families": { |
| "intermetallic": { |
| "count": 141903, |
| "pct": 82.61 |
| }, |
| "layered_oxide": { |
| "count": 7754, |
| "pct": 4.51 |
| }, |
| "sulfide_sse": { |
| "count": 6442, |
| "pct": 3.75 |
| }, |
| "oxide": { |
| "count": 5929, |
| "pct": 3.45 |
| }, |
| "halide_sse": { |
| "count": 5834, |
| "pct": 3.4 |
| }, |
| "unknown": { |
| "count": 2395, |
| "pct": 1.39 |
| }, |
| "polyanion": { |
| "count": 1373, |
| "pct": 0.8 |
| }, |
| "borohydride": { |
| "count": 150, |
| "pct": 0.09 |
| } |
| }, |
| "formation_energy_per_atom": { |
| "n": 171780, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": -0.053, |
| "median": 0.0599, |
| "std": 0.9551, |
| "min": -4.2702, |
| "max": 45.1713 |
| }, |
| "energy_above_hull": { |
| "n": 171780, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": 0.4744, |
| "median": 0.3537, |
| "std": 0.518, |
| "min": 0.0, |
| "max": 47.0331 |
| }, |
| "band_gap": { |
| "n": 171629, |
| "missing": 151, |
| "missing_pct": 0.09, |
| "mean": 0.2687, |
| "median": 0.0, |
| "std": 0.9616, |
| "min": 0.0, |
| "max": 12.433 |
| }, |
| "quality_scores": { |
| "mean": 73.37, |
| "median": 73.0, |
| "histogram": { |
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| "10.0-20.0": 0, |
| "20.0-30.0": 0, |
| "30.0-40.0": 0, |
| "40.0-50.0": 2, |
| "50.0-60.0": 4802, |
| "60.0-70.0": 31628, |
| "70.0-80.0": 133177, |
| "80.0-90.0": 2171, |
| "90.0-100.0": 0 |
| } |
| }, |
| "structure": { |
| "volume_median": 73.49, |
| "volume_missing": 47807, |
| "density_median": 6.59, |
| "space_group_n_unique": 0, |
| "space_group_missing": 171780 |
| }, |
| "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": { |
| "formulas_in_common": 339 |
| }, |
| "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": { |
| "intermetallic": { |
| "count": 10879, |
| "pct": 42.38 |
| }, |
| "layered_oxide": { |
| "count": 5534, |
| "pct": 21.56 |
| }, |
| "halide_sse": { |
| "count": 3887, |
| "pct": 15.14 |
| }, |
| "sulfide_sse": { |
| "count": 2251, |
| "pct": 8.77 |
| }, |
| "oxide": { |
| "count": 1661, |
| "pct": 6.47 |
| }, |
| "unknown": { |
| "count": 890, |
| "pct": 3.47 |
| }, |
| "polyanion": { |
| "count": 477, |
| "pct": 1.86 |
| }, |
| "borohydride": { |
| "count": 90, |
| "pct": 0.35 |
| }, |
| "garnet": { |
| "count": 2, |
| "pct": 0.01 |
| }, |
| "nasicon": { |
| "count": 2, |
| "pct": 0.01 |
| } |
| }, |
| "formation_energy_per_atom": { |
| "n": 25673, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": -1.0553, |
| "median": -0.7941, |
| "std": 1.072, |
| "min": -4.3126, |
| "max": 4.2409 |
| }, |
| "band_gap": { |
| "n": 25673, |
| "missing": 0, |
| "missing_pct": 0.0, |
| "mean": 0.8138, |
| "median": 0.0, |
| "std": 1.5248, |
| "min": 0.0, |
| "max": 9.106 |
| }, |
| "quality_scores": { |
| "mean": 77.78, |
| "median": 78.0, |
| "histogram": { |
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| "20.0-30.0": 0, |
| "30.0-40.0": 0, |
| "40.0-50.0": 0, |
| "50.0-60.0": 5, |
| "60.0-70.0": 636, |
| "70.0-80.0": 12691, |
| "80.0-90.0": 12341, |
| "90.0-100.0": 0 |
| } |
| }, |
| "structure": { |
| "volume_median": null, |
| "volume_missing": 25673, |
| "density_median": 4.18, |
| "space_group_n_unique": 187, |
| "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": { |
| "formulas_in_common": 11741 |
| }, |
| "oqmd": { |
| "formulas_in_common": 339 |
| } |
| }, |
| "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": { |
| "formulas_in_common": 11741 |
| } |
| }, |
| "jarvis_oqmd": { |
| "pair": "jarvis\u2194oqmd", |
| "overlap": { |
| "formulas_in_common": 339 |
| } |
| } |
| } |
| } |
