OPTIMADE Explorer¶

Query JARVIS-DFT using OPTIMADE-style filters served directly from the dft_3d dataset (no external API calls). Supports elements HAS ANY/ALL/ONLY, formula, nelements, nsites, and numeric property filters.

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Overview¶

Query JARVIS-DFT using OPTIMADE-style filters served directly from the dft_3d dataset (no external API calls). Supports elements HAS ANY/ALL/ONLY, formula, nelements, nsites, and numeric property filters.

Data Source

dft_3d (in-memory OPTIMADE filter engine)

Endpoints¶

GET /optimade_explorer
POST /optimade_explorer/query
GET /optimade_explorer/entry/{jid}

Request Models: OptimadeQueryRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/optimade_explorer/query",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"jid": "JVASP-1002"},
)
data = response.json()
print(data)

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 for Silicon")
print(response)

Reference¶

NPJ Comp. Mat. 6, 173 (2020)