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ALIGNN-FF Dynamics

Universal ML force field. Structure relaxation (BFGS), geometry optimization, NVT/NPT molecular dynamics, and phonon calculations — all via ALIGNN-FF. Supports model selection (default or wt01).

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Overview

Universal ML force field. Structure relaxation (BFGS), geometry optimization, NVT/NPT molecular dynamics, and phonon calculations — all via ALIGNN-FF. Supports model selection (default or wt01).

Data Source

ALIGNN-FF pretrained model

Endpoints

  • GET /alignn_ff_dynamics
  • GET /alignn_ff/query
  • POST /alignn_ff/query
  • GET /alignn_ff/relax
  • POST /alignn_ff/optimize
  • POST /alignn_ff/md
  • POST /alignn_ff/phonons

Request Models: OptimizationRequest, MDRequest, PhononRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example

import requests

response = requests.post(
    "https://atomgpt.org/alignn_ff/query",
    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 alignn-ff dynamics for Silicon")
print(response)

Reference

  • Digital Discovery 2(2), 346 (2023)