IR Spectra¶

Visualize and compare infrared spectra from JARVIS-DFT DFPT calculations. Born effective charges and phonon frequencies parsed from JARVIS XML.

Open App

Overview¶

Visualize and compare infrared spectra from JARVIS-DFT DFPT calculations. Born effective charges and phonon frequencies parsed from JARVIS XML.

Data Source

dft_3d (DFPT, JARVIS XML)

Endpoints¶

GET /ir
POST /ir/search
GET /ir/data/{jid}

Request Models: IRSearchRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/ir/search",
    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 ir spectra for Silicon")
print(response)

Reference¶

NPJ Comp. Mat. 6, 1 (2020)