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Convex Hull

Compute convex hull phase diagrams from JARVIS-DFT formation energies. Supports 2-element (binary 2D plot), 3-element (ternary triangle), and 4+-element (3D tetrahedron) systems. Based on jarvis.analysis.thermodynamics.energetics.PhaseDiagram. Returns hull vertices, simplices, and per-entry stability classification.

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Overview

Data Source

JARVIS dft_3d — formation energies via PhaseDiagram from jarvis-tools.

Endpoints

POST /convexhull/compute — Compute phase diagram

curl -X POST "https://atomgpt.org/convexhull/compute" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -d '{"elements": "Ni-Al", "only_stable": false}'
Field Type Default Description
elements string required Dash-separated elements (e.g. Ni-Al, Ni-Al-O)
only_stable bool false Only plot hull-stable phases

Response varies by dimensionality:

  • Binary (2 elements): plot_type: "2d", x (composition), e (energy), names, hull (bool array), simplices (line segments)
  • Ternary (3 elements): plot_type: "ternary", a/b (triangle coords), hull, simplices (triangles)
  • Quaternary+ (4+ elements): plot_type: "3d", a/b/c (tetrahedron coords), hull, simplices

All include entries array with formula, jid, energy, on_hull flag.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/convexhull/compute",
    headers={"Authorization": "Bearer sk-XYZ", "Content-Type": "application/json"},
    json={"elements": "Ni-Al"},
)
data = response.json()
stable = [e for e in data["entries"] if e["on_hull"]]
print(f"Ni-Al system: {data['n_entries']} entries, {len(stable)} on hull")
for s in stable:
    print(f"  {s['formula']}: {s['energy']:.3f} eV/atom")

AGAPI Agent

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

References