Catalysis¶

Predict adsorption energy of a molecule on a substrate using ALIGNN-FF. Input: substrate POSCAR + catalyst (substrate+adsorbate) POSCAR + adsorbate indices. Computes E_ads = E_cat - E_sub - E_mol.

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Overview¶

Predict adsorption energy of a molecule on a substrate using ALIGNN-FF. Input: substrate POSCAR + catalyst (substrate+adsorbate) POSCAR + adsorbate indices. Computes E_ads = E_cat - E_sub - E_mol.

Data Source

ALIGNN-FF

Endpoints¶

GET /catalysis
POST /catalysis/predict

Request Models: CatalysisPredictRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/catalysis/predict",
    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 catalysis for Silicon")
print(response)

Reference¶

Comp. Mat. Sci. 259, 114063 (2025)