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Reaction Network

Three-endpoint chemistry toolkit: (1) Balance — balances chemical equations using SVD null-space method. (2) Thermodynamics — computes reaction enthalpy ΔH from JARVIS-DFT formation energies with per-species energy breakdown. (3) Network — builds bipartite reaction network graphs (species ↔ reaction nodes) from a list of equations.

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Overview

Data Source

JARVIS dft_3d — formation energies (OptB88vdW) mapped by formula, with diatomic aliases (O₂→O, N₂→N, etc.).

Endpoints

POST /reaction_network/balance — Balance equation

curl -X POST "https://atomgpt.org/reaction_network/balance" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"reactants": "Fe2O3 + C", "products": "Fe + CO2"}'

Returns react_coeffs, prod_coeffs, balanced (bool), element counts for verification.

POST /reaction_network/thermodynamics — Reaction ΔH

curl -X POST "https://atomgpt.org/reaction_network/thermodynamics" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"reactants": ["SrO", "TiO2"], "products": ["SrTiO3"], "react_coeffs": [1, 1], "prod_coeffs": [1]}'

Returns per-species formation energy (from JARVIS-DFT), total energies, delta_h, feasible (exothermic if ΔH < 0). Includes diatomic aliases (O₂→O, N₂→N).

POST /reaction_network/network — Build reaction graph

curl -X POST "https://atomgpt.org/reaction_network/network" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"reactions": ["H2 + O2 -> H2O", "CH4 + 2O2 -> CO2 + 2H2O"]}'

Returns nodes (species + reaction), edges (with coefficients), for d3.js bipartite graph rendering.

Python Examples

import requests
H = {"Authorization": "Bearer sk-XYZ", "Content-Type": "application/json"}

# Balance
r = requests.post("https://atomgpt.org/reaction_network/balance", headers=H,
    json={"reactants": "Fe2O3 + C", "products": "Fe + CO2"})
b = r.json()
print(f"Balanced: {b['react_coeffs']} -> {b['prod_coeffs']}")

# Thermodynamics
r = requests.post("https://atomgpt.org/reaction_network/thermodynamics", headers=H,
    json={"reactants": ["SrO", "TiO2"], "products": ["SrTiO3"]})
t = r.json()
print(f"ΔH = {t['delta_h']} eV, Feasible: {t['feasible']}")

AGAPI Agent

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

References