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oqmd
jarvis
materials-screening
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+ # Dataset Statistics
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+
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+ Comprehensive statistics for Scandium Dataset v0.0.0.
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+
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+ ## Overview
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+
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+ | Metric | Value |
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+ |--------|-------|
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+ | Total entries | 266,732 |
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+ | Unique formulas | 148,141 |
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+ | Sources | 3 |
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+ | Families | 10 |
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+ | Carrier elements | 7 (Li, Na, Mg, Ca, Zn, Al, K) |
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+
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+ ## Source Distribution
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+
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+ | Source | Count | % | Gold | Validated | Raw |
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+ |--------|-------|---|------|-----------|-----|
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+ | OQMD | 171,780 | 64.4% | 29,068 | 114,776 | 27,936 |
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+ | MP | 69,279 | 26.0% | 43,607 | 25,606 | 66 |
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+ | JARVIS | 25,673 | 9.6% | 23,567 | 0 | 2,106 |
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+
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+ ## Tier Distribution
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+
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+ | Tier | Count | % |
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+ |------|-------|---|
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+ | Gold | 96,242 | 36.1% |
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+ | Strict Gold | 56,966 | 21.4% |
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+ | Validated | 140,382 | 52.6% |
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+ | Raw | 30,108 | 11.3% |
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+
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+ ## Family Distribution
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+
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+ | Family | Count | % | Battery |
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+ |--------|-------|---|---------|
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+ | intermetallic | 166,930 | 62.6% | No |
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+ | layered_oxide | 42,015 | 15.8% | Yes |
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+ | halide_sse | 18,803 | 7.0% | Yes |
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+ | sulfide_sse | 16,359 | 6.1% | Yes |
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+ | oxide | 11,928 | 4.5% | Partial |
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+ | unknown | 4,949 | 1.9% | Unknown |
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+ | polyanion | 4,519 | 1.7% | Yes |
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+ | borohydride | 646 | 0.2% | Yes |
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+ | nasicon | 560 | 0.2% | Yes |
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+ | garnet | 23 | <0.01% | Yes |
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+
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+ ## Property Distributions
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+
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+ ### Formation Energy (eV/atom)
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+
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+ | Stat | Value |
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+ |------|-------|
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+ | Mean | −0.58 |
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+ | Median | −0.20 |
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+ | Std | 1.23 |
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+ | Min | −5.46 |
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+ | Max | 5.34 |
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+ | Coverage | 100% |
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+
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+ ### Energy Above Hull (eV/atom)
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+
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+ | Stat | Value |
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+ |------|-------|
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+ | Mean | 0.39 |
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+ | Median | 0.24 |
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+ | Std | 0.47 |
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+ | Min | 0.00 |
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+ | Max | 6.09 |
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+ | Coverage | 90.4% (missing for JARVIS) |
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+
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+ ### Band Gap (eV)
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+
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+ | Stat | Value |
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+ |------|-------|
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+ | Mean | 0.58 |
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+ | Median | 0.00 |
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+ | Std | 1.06 |
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+ | Min | 0.00 |
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+ | Max | 9.41 |
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+ | Coverage | 99.9% (151 missing) |
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+
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+ ## Structural Statistics
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+
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+ | Metric | Mean | Median | Min | Max |
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+ |--------|------|--------|-----|-----|
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+ | Volume (ų) | 249.6 | 93.9 | 15.2 | 19,406.8 |
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+ | Density (g/cm³) | 6.10 | 6.01 | 0.54 | 22.38 |
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+ | Nsites | 15.0 | 4.0 | 1 | 404 |
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+
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+ ## Space Groups
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+
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+ | Metric | Value |
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+ |--------|-------|
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+ | Unique space groups | 221 |
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+ | Most common | 225 (Fm-3m), 139 (I4/mmm), 123 (P4/mmm) |
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+ | Missing | 16 (all OQMD — spglib failed) |
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+
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+ ## Quality Scores
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+
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+ | Range | Count | % |
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+ |-------|-------|---|
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+ | ≥ 80 | 83,649 | 31.4% |
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+ | ≥ 70 | 229,650 | 86.1% |
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+ | ≥ 60 | 261,923 | 98.2% |
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+ | ≥ 50 | 266,730 | 100% |
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+
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+ Mean: 77.4 | Median: 78.0 | Std: 7.6
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+
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+ ## Quality Score Calibration
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+
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+ | Score Bin | N | Valid% | SG% | Complete% | FE Out% | FE MAE |
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+ |-----------|---|--------|-----|-----------|---------|--------|
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+ | 50-60 | 4,807 | 0.1% | 0.1% | 0.0% | 0.31% | — |
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+ | 60-70 | 32,273 | 27.9% | 2.0% | 0.0% | 0.01% | 0.80 |
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+ | 70-80 | 146,001 | 77.4% | 8.8% | 0.1% | 0.00% | 0.23 |
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+ | 80-90 | 83,649 | 85.2% | 97.4% | 82.7% | 0.00% | 0.18 |
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+
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+ Score 80-90 is research-grade: 97.4% have space group, 0% outliers, 0.18 eV MAE.
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+
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+ ## Cross-Source Agreement
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+
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+ | Pair | Overlap | FE MAE | BG MAE | Density MAE | SG Agreement |
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+ |------|---------|--------|--------|-------------|--------------|
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+ | MP ↔ JARVIS | 11,741 | 0.20 eV | 0.29 eV | 7.5% | 78.6% |
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+ | MP ↔ OQMD | 225 | 0.21 eV | 0.15 eV | 9.4% | N/A |
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+ | OQMD ↔ JARVIS | 339 | 0.23 eV | 0.10 eV | 8.8% | N/A |
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+
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+ ## Repairs
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+
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+ | Repair | Entries | Status |
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+ |--------|---------|--------|
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+ | OQMD coordinate artifact | 137,405 | ✅ |
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+ | OQMD space group computation | 171,764 | ✅ |
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+ | OQMD volume fix | 47,807 | ✅ |
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+ | OQMD density fix | 47,807 | ✅ |
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+ | JARVIS volume fix | 25,673 | ✅ |
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+ | Duplicate removal | 31,997 | ✅ |
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+
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+ ## Outliers
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+
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+ - **FE outliers** (>|10| eV/atom): 17 entries (all OQMD)
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+ - **EaH outliers** (>5 eV/atom): 87 entries (all MP)
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+ - **Volume outliers** (>10,000 ų): 3 entries (supercells)
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+
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+ ## Element Frequency (Top 10)
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+
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+ | Element | % of entries |
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+ |---------|-------------|
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+ | O | 27% |
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+ | Li | 25% |
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+ | Mg | 23% |
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+ | Zn | 19% |
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+ | Na | 16% |
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+ | Ca | 15% |
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+ | Al | 14% |
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+ | Si | 12% |
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+ | K | 11% |
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+ | S | 10% |