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IR Spectra Explorer

Visualize and compare infrared (IR) intensity spectra from JARVIS-DFT DFPT calculations. Returns raw peaks (frequency, intensity pairs) plus Gaussian-broadened spectra (σ=10 cm⁻¹, 500-point grid). Data parsed from JARVIS XML <ir_intensity> section.

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Overview

Data Source

JARVIS-DFT — IR intensity from DFPT, parsed from JARVIS XML (<ir_intensity> tag).

Endpoints

POST /ir/search — Search materials

curl -X POST "https://atomgpt.org/ir/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{"formula": "Si"}'

Standard search fields: formula, jid, elements, element_mode (any/all/exact), bandgap_min, bandgap_max, spacegroup. Max 500 results.

Note

Pre-filtered to materials with max_ir_mode != 'na'.

GET /ir/data/{jid} — Fetch IR peaks and Gaussian-broadened spectrum.

curl "https://atomgpt.org/ir/data/JVASP-1002" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "accept: application/json"

Response:

{
  "jid": "JVASP-5741",
  "formula": "AlN",
  "bandgap": 4.04,
  "peaks": [{"frequency": 512.97, "intensity": 1.31}, {"frequency": 532.99, "intensity": 0.85}],
  "gaussian_x": [480.0, 480.2, ...],
  "gaussian_y": [0.0, 0.001, ...],
  "max_ir_mode": 532.99,
  "min_ir_mode": 512.97
}

Raw peaks from XML freq1,freq2,...;intensity1,intensity2,... format. Gaussian broadening applied with σ=10 cm⁻¹ on a 500-point grid spanning ±5σ around the frequency range. Active modes are those with |intensity| > 1e-20.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/ir/search",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"formula": "Si"},
)
data = response.json()
print(f"Found {data['total']} entries")
for m in data["results"][:5]:
    print(f"  {m['jid']}: {m.get('formula', m.get('bulk_formula', ''))}")

import requests

response = requests.get(
    "https://atomgpt.org/ir/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
active = [p for p in data["peaks"] if abs(p["intensity"]) > 1e-10]
print(f"{data['formula']} — {len(active)} active IR modes")
for p in active[:5]:
    print(f"  {p['frequency']:.1f} cm⁻¹: intensity={p['intensity']:.4f}")

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 explorer for Silicon")
print(response)

References