Interface Generator (API)

Generate heterostructure interfaces via the REST API using InterfaceCombi (Zur & McGill ZSL lattice matching). This is the GET endpoint counterpart to the Heterostructure Builder's POST endpoint. Accepts film/substrate as POSCAR strings or JARVIS JIDs with full ZSL parameters. Optionally computes work of adhesion with ALIGNN-FF.

Open App

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Overview

Data Source

InterMat — InterfaceCombi for ZSL lattice matching. JARVIS dft_3d for JID lookups.

Endpoint

GET /generate_interface — Generate heterostructure (API key)

Returns the combined heterostructure POSCAR as plain text.

curl "https://atomgpt.org/generate_interface?film_ids=JVASP-1002&subs_ids=JVASP-1174&film_indices=0_0_1&subs_indices=0_0_1&max_area=300&APIKEY=sk-XYZ"

Param	Default	Description
poscar_film	null	Film POSCAR (provide this OR film_ids)
poscar_subs	null	Substrate POSCAR (provide this OR subs_ids)
film_ids	null	Comma-separated JARVIS JIDs for film
subs_ids	null	Comma-separated JARVIS JIDs for substrate
film_indices	0_0_1	Film Miller indices (h_k_l)
subs_indices	0_0_1	Substrate Miller indices
film_thickness	16	Film slab thickness (Å)
subs_thickness	16	Substrate slab thickness (Å)
max_area	300	Max supercell area (Ų)
ltol	0.08	Length tolerance for ZSL
separations	2.5	Comma-separated interface separations (Å)
vacuum_interface	2.0	Vacuum at interface (Å)
conventional	true	Use conventional cell
calculate_wad	false	Compute W_ad with ALIGNN-FF

Returns plain text POSCAR of the heterostructure. With calculate_wad=true, returns JSON with heterostructure_atoms, film_atoms, substrate_atoms, wads, and min_wad.

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Python Examples

Generate by JID

import requests

response = requests.get(
    "https://atomgpt.org/generate_interface",
    params={
        "film_ids": "JVASP-1002",
        "subs_ids": "JVASP-1174",
        "film_indices": "0_0_1",
        "subs_indices": "0_0_1",
        "max_area": 300,
        "APIKEY": "sk-XYZ",
    },
)
with open("POSCAR_interface", "w") as f:
    f.write(response.text)
print(f"Interface POSCAR: {len(response.text)} chars")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show interface generator (api) for Silicon")
print(response)

References

• K. Choudhary et al., Phys. Rev. Mat. 7, 014009 (2023) DOI
• K. Choudhary et al., Digital Discovery 3, 1209 (2024) DOI
• atomgptlab/jarvis