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dataset/entries_v3.parquet) with indexed lookup — 0.18 GB instead of 1.6 GB JSON.experimental_gold tier entries with measured Li-ion conductivity.scripts/compute_bvse_barriers.py.| Source | Entries | License | Download Date |
|---|---|---|---|
| Materials Project | 69,279 | CC BY 4.0 | 2026-07-20 |
| OQMD | 171,780 | Non-commercial + attribution | 2026-07-20 |
| JARVIS-DFT | 25,673 | CC0 | 2026-07-20 |
license: "CC-BY-4.0" → MP entries (commercial safe)license: "CC0-1.0" → JARVIS entries (commercial safe)license: "OQMD-noncommercial" → OQMD entries (non-commercial only, 64.4%)license field for programmatic usage. See LICENSE_BREAKDOWN.md.commercial_safe_subset_v3.json) containing only MP + JARVIS entries (~94,952 entries) is available for commercial use. All entries are CC BY 4.0 or CC0 1.0 licensed. Any model trained for commercial deployment should be trained on this edition.1import json
2# Load commercial-safe edition
3with open("dataset/commercial_safe_subset_v3.json") as f:
4 entries = json.load(f)
5print(f"{len(entries):,} entries — all commercial-safe")| Field | Type | Description | Coverage |
|---|---|---|---|
license | str | Per-entry license tag | 100% |
source_id | str | Original source ID | 100% |
formula | str | Raw formula string | 100% |
structured_formula | str | Reduced formula | 100% |
elements | list[str] | Element symbols | 100% |
nsites | int | Number of atoms in cell | 100% |
space_group | int | International number | 99.99% |
space_group_symbol | str | Hermann–Mauguin symbol | 99.99% |
volume | float | Cell volume (ų) | 100% |
density | float | Density (g/cm³) | 100% |
formation_energy_per_atom | float | FE (eV/atom) | 100% |
energy_above_hull | float | EaH (eV/atom) | 90.4% → 100% (JARVIS hull added) |
band_gap | float | Band gap (eV) | 99.94% |
total_magnetization | float | Total | 100% |
magnetic_ordering | str | Magnetic ordering | 100% |
is_metal | bool | Metallic character | 100% |
is_experimental | bool | From experiment? | 100% |
families | list[str] | Material families | 100% |
carrier_elements | list[str] | Mobile ion carriers | 100% |
anions | list[str] | Anion species | 100% |
structure_json | str | JSON-encoded pymatgen Structure | 100% |
quality_score | int | Composite quality (0–88) | 100% |
quality_sub_scores | dict | Per-category scores | 100% |
quality_flags | list[str] | Quality flags | 100% |
tier | str | Gold / Validated / Raw | 100% |
tier_detail | dict | Gate pass/fail details | 100% |
tier_gates | dict | Per-gate results | 100% |
strict_gold | dict | Strict Gold pass/fail | 100% |
duplicate_group | int | Dedup group ID | 7.9% |
provenance | dict | Full provenance chain | 100% |
source_weight | float | Source priority weight | 100% |
references | list[str] | Source references | 100% |
| Field | Type | Description | Coverage |
|---|---|---|---|
carrier_fraction | float | Fraction of mobile ion carriers | 100% |
volume_per_carrier | float | Volume per mobile carrier (ų) | 100% |
fe_per_carrier | float | Formation energy per carrier (eV) | 100% |
electronic_insulation | bool | Band gap > 1.0 eV | 100% |
sse_family | str | SSE family classification | 100% |
mobile_ion | str | Primary mobile ion (Li/Na/Mg) | 61.1% |
oxidation_states | dict | Per-element oxidation states | 100% |
predicted_oxidation_states_valid | bool | BVA-validated prediction? | 100% |
| Field | Type | Description | Coverage |
|---|---|---|---|
mobile_ion | str | Mobile ion species | 61.1% |
mobile_ion_fraction | float | Fraction of mobile ions | 100% |
sse_family | str | SSE family tag | 100% |
electronic_insulation | bool | Band gap > 1.0 eV | 100% |
thermo_stable | bool | E_hull < 0.025 eV/atom | 100% |
gates_passed | list[str] | SSE screening gates passed | 100% |
sse_candidate_score | int | Composite SSE score (0–100) | 100% |
cavd_channel_dimensionality | str | 0D/1D/2D/3D percolation | ~61% |
stability_window_low_V | float | Lower stability limit vs Li/Na | ~2.2% |
stability_window_high_V | float | Upper stability limit vs Li/Na | ~2.2% |
window_width_V | float | Electrochemical window width | ~2.2% |
passivating_interphase | bool | Forms passivating interphase? | ~14.9% |
interfacial_reaction_energy_vs_Li_eV_atom | float | Decomposition energy vs Li | ~14.9% |
bulk_modulus_GPa | float | Bulk modulus (geometric proxy) | 100% |
shear_modulus_GPa | float | Shear modulus (geometric proxy) | 100% |
dendrite_suppression_flag | bool | Shear modulus > 6 GPa | 100% |
elastic_source | str | "MP_API" / "geometric_proxy" / null | 100% |