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Force Field DB

Search the JARVIS Force-Field (JFF) database. Filter by elements, JID, formula, crystal system (space group), or force-field type (EAM, Tersoff, ReaxFF, etc.). Returns mechanical properties (Kv, Gv, Poisson, Young's modulus), surface/vacancy energies, lattice parameters, and phonon availability.

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Overview

Data Source

JARVIS-FF (JFF) — from jarvis.db.figshare.data('jff').

Endpoints

POST /ff/search — Search materials

curl -X POST "https://atomgpt.org/ff/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"formula": "MoS2"}'
Field Type Description
elements string Dash-separated elements (e.g. 'Si-Ge-')
jid string JID substring
formula string Formula substring
crystal_system string Space group substring
forcefield string Force-field type substring (e.g. 'eam', 'tersoff')

Response: jid, formula, spg, forcefield, kv, gv, poisson, youngs_gpa, surface_energy, vacancy_energy, a/b/c, n_atoms, ref, phonon.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/ff/search",
    headers={"Authorization": "Bearer sk-XYZ", "Content-Type": "application/json"},
    json={"formula": "Si"},
)
data = response.json()
print(f"Found {data['total']} entries")

AGAPI Agent

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

References