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OPTIMADE Explorer

Query JARVIS-DFT using OPTIMADE-style filter syntax served from an in-memory engine (no external API calls). Supports: elements HAS ANY/ALL/ONLY, chemical_formula_reduced, chemical_formula_anonymous, spg_symbol, id, and numeric comparisons (>=, <=, >, <, =, !=) on 11 properties. Paginated results in OPTIMADE v1.1.0 format with lattice vectors and site positions.

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Overview

Data Source

JARVIS dft_3d — in-memory OPTIMADE filter engine over 76K+ entries.

Endpoints

POST /optimade_explorer/query — OPTIMADE filter query

curl -X POST "https://atomgpt.org/optimade_explorer/query" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"filter_string": "elements HAS ALL \\"Si\\",\\"O\\" AND optb88vdw_bandgap > 2", "page": 1, "page_size": 25}'

Supported filters: elements HAS ANY/ALL/ONLY "El", chemical_formula_reduced = "X", chemical_formula_anonymous = "AB2", spg_symbol, id, and numeric >=/<=/>/</=/!= on: nelements, nsites, formation_energy_peratom, optb88vdw_bandgap, mbj_bandgap, ehull, bulk_modulus_kv, shear_modulus_gv, spillage, magmom_oszicar, slme, density. Clauses joined with AND.

Response: OPTIMADE v1.1.0 format with meta, links (pagination), data (id, type, attributes with lattice_vectors, cartesian_site_positions, species_at_sites, and all numeric properties).

GET /optimade_explorer/entry/{jid} — Single entry

curl "https://atomgpt.org/optimade_explorer/entry/JVASP-1002" \
  -H "Authorization: Bearer sk-XYZ"

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/optimade_explorer/query",
    headers={"Authorization": "Bearer sk-XYZ", "Content-Type": "application/json"},
    json={"filter_string": "elements HAS ALL \"Si\",\"O\" AND optb88vdw_bandgap > 3", "page_size": 10},
)
data = response.json()
print(f"Found {data['total']} materials")
for entry in data["data"]:
    a = entry["attributes"]
    print(f"  {entry['id']}: {a['chemical_formula_reduced']} gap={a['optb88vdw_bandgap']}")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os
agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show optimade explorer data")
print(response)

References