| """Scandium Dataset API — programmatic access to the dataset. |
| |
| Provides simple query and filter functions without loading the full dataset |
| into memory (uses iterative parsing for large files). |
| |
| If the full dataset is loaded, use the in-memory functions for speed. |
| """ |
| import json |
| from pathlib import Path |
| from collections import Counter |
|
|
| DATASET_DIR = Path(__file__).resolve().parent.parent / "dataset" |
|
|
|
|
| def load_entries(path=None, edition="general"): |
| """Load the dataset (or specified edition) into memory. |
| |
| Args: |
| path: Direct path to a JSON file. If None, uses edition name. |
| edition: "general", "battery", or "electrolyte". |
| |
| Returns: |
| List of entry dicts. |
| """ |
| if path is None: |
| names = { |
| "general": "entries_final_v3.json", |
| "battery": "battery_candidate_subset_v1.json", |
| "electrolyte": "solid_electrolyte_candidate_subset_v1.json", |
| } |
| path = DATASET_DIR / names[edition.lower()] |
|
|
| with open(path) as f: |
| return json.load(f) |
|
|
|
|
| def filter_by_tier(entries, tier): |
| """Filter entries by tier ('gold', 'validated', 'raw').""" |
| return [e for e in entries if e.get("tier") == tier] |
|
|
|
|
| def filter_by_source(entries, source): |
| """Filter entries by source ('mp', 'oqmd', 'jarvis').""" |
| return [e for e in entries if e.get("source") == source] |
|
|
|
|
| def filter_by_family(entries, family): |
| """Filter entries by material family.""" |
| return [e for e in entries if family in e.get("families", [])] |
|
|
|
|
| def filter_battery(entries): |
| """Filter to battery-relevant families.""" |
| battery = {"layered_oxide", "sulfide_sse", "halide_sse", |
| "polyanion", "nasicon", "garnet", "borohydride"} |
| return [e for e in entries if set(e.get("families", [])) & battery] |
|
|
|
|
| def filter_by_score(entries, min_score=0, max_score=100): |
| """Filter entries by quality score range.""" |
| return [e for e in entries |
| if min_score <= e.get("quality_score", 0) <= max_score] |
|
|
|
|
| def get_property(entries, prop): |
| """Extract property values, excluding None.""" |
| vals = [e.get(prop) for e in entries if e.get(prop) is not None] |
| return vals |
|
|
|
|
| def summary(entries): |
| """Get a quick summary of the entry list.""" |
| return { |
| "count": len(entries), |
| "sources": dict(Counter(e.get("source", "?") for e in entries).most_common()), |
| "tiers": dict(Counter(e.get("tier", "?") for e in entries).most_common()), |
| "families": dict(Counter( |
| f for e in entries for f in e.get("families", ["?"]) |
| ).most_common(5)), |
| "properties": { |
| "fe": sum(1 for e in entries if e.get("formation_energy_per_atom") is not None), |
| "eah": sum(1 for e in entries if e.get("energy_above_hull") is not None), |
| "bg": sum(1 for e in entries if e.get("band_gap") is not None), |
| }, |
| } |
|
|
