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Quick Start

Get started with AtomGPT.org in 2 minutes.

1. Install

pip install agapi jarvis-tools scipy httpx

2. Get Your API Key

Sign up at AtomGPT.org → Account → Settings:

export AGAPI_KEY="sk-your-key-here"

3. Direct API Calls

import os
from agapi.agents.client import AGAPIClient
from agapi.agents.functions import *

client = AGAPIClient(api_key=os.environ.get("AGAPI_KEY"))
result = query_by_formula("Si", client)
print(result["materials"][25]["formula"], result["materials"][25]["mbj_bandgap"])

4. Natural Language Agent

from agapi.agents import AGAPIAgent

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("What is the bandgap of Silicon?")
print(response)

5. Multi-Step Workflows

agent.query_sync("""
1. Find all GaN materials in JARVIS-DFT
2. Get POSCAR for the most stable one
3. Make a 2x1x1 supercell
4. Substitute one Ga with Al
5. Generate powder XRD pattern
6. Optimize structure with ALIGNN-FF
7. Predict properties with ALIGNN
""", max_context_messages=20, verbose=True)

6. Browse Web Apps

Visit atomgpt.org/apps for 50+ interactive apps — no code needed.

Next Steps