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Materials Explorer

Search and explore 76,000+ materials in the JARVIS-DFT database. Filter by formula, elements, space group, band gap, formation energy, and 50+ properties.

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Overview

The Materials Explorer provides full-text search across the JARVIS-DFT database with filters for chemical composition, crystal structure, electronic properties, and more. Each material links to its detailed JARVIS data page.

Data Source

JARVIS-DFT (dft_3d) — 76,000+ materials computed with OptB88vdW functional. Updated from jarvis.db.figshare.data('dft_3d').

Quick Start

  1. Enter a formula (e.g., SrTiO3) or elements (e.g., Si, Ge)
  2. Apply filters for band gap range, formation energy, or space group
  3. Click Search to find matching materials
  4. Click any result row to view detailed properties
  5. Click the JARVIS ID to open the full XML data page

Features

  • Search by formula: Exact or partial formula matching
  • Element filter: ANY/ALL/EXACT mode with interactive periodic table
  • Property filters: Band gap, formation energy, bulk/shear modulus, magnetic moment, spillage, SLME, and more
  • Results table: Sortable by any property, paginated
  • Detail view: Full property card with JARVIS XML link

API Reference

Search Materials

POST /materials_explorer/search

Request Body:

{
  "jid": "JVASP-1002",
  "formula": "Si",
  "spacegroup": "Fd-3m",
  "elements": ["Si", "Ge"],
  "element_mode": "any",
  "bandgap_min": 0.5,
  "bandgap_max": 3.0,
  "formation_energy_min": -2.0,
  "formation_energy_max": 0.0
}

Response:

{
  "total": 1234,
  "results": [
    {
      "jid": "JVASP-1002",
      "formula": "Si",
      "spg_symbol": "Fd-3m",
      "optb88vdw_bandgap": 0.611,
      "formation_energy_peratom": -0.005,
      "bulk_modulus_kv": 88.89,
      "shear_modulus_gv": 51.47,
      "magmom_oszicar": 0.0
    }
  ]
}

Authentication

All POST endpoints require authentication. Include your token in the header: 

Authorization: Bearer YOUR_TOKEN

Get Material Details

GET /materials_explorer/detail/{jid}

Returns full property set for a single material.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/materials_explorer/search",
    headers={
    "Authorization": "Bearer sk-XYZ",
    "accept": "application/json",
    "Content-Type": "application/json",
},
    json={"formula": "SrTiO3"},
)
data = response.json()
print(f"Found {data['total']} materials")
for m in data["results"][:5]:
    print(f"  {m['jid']}: {m['formula']} gap={m['optb88vdw_bandgap']} eV")

import requests

response = requests.post(
    "https://atomgpt.org/materials_explorer/search",
    headers={
    "Authorization": "Bearer sk-XYZ",
    "accept": "application/json",
    "Content-Type": "application/json",
},
    json={
        "elements": ["Ti", "O"],
        "element_mode": "all",
        "bandgap_min": 1.0,
    },
)
data = response.json()
for m in data["results"][:10]:
    print(f"{m['jid']}: {m['formula']} ({m['spg_symbol']}) gap={m['optb88vdw_bandgap']}")

from agapi import AtomGPTClient

client = AtomGPTClient(api_key="YOUR_KEY")
results = client.search_materials(
    elements=["Si", "Ge"],
    bandgap_min=0.5,
    bandgap_max=2.0,
)
for m in results:
    print(m.formula, m.bandgap)

from jarvis.db.figshare import data

dft = data("dft_3d")
# Filter for Si-containing materials with gap > 1 eV
results = [
    e for e in dft
    if "Si" in e.get("atoms", {}).get("elements", [])
    and e.get("optb88vdw_bandgap") not in (None, "na")
    and float(e["optb88vdw_bandgap"]) > 1.0
]
print(f"Found {len(results)} Si materials with gap > 1 eV")

References

  • K. Choudhary, Comp. Mat. Sci. 259, 114063 (2025). DOI
  • K. Choudhary et al., npj Comp. Mat. 6, 173 (2020). DOI
  • JARVIS-DFT Database: jarvis.nist.gov