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Materials Explorer

Search and explore 76,000+ materials in JARVIS-DFT plus the Crystallography Open Database (COD). Filter by formula, elements (ANY/ALL/EXACT mode with periodic table selector), space group, and 19 property ranges across electronic, thermodynamic, mechanical, magnetic, optical, thermoelectric, and structural categories. Results are paginated, sortable, and exportable as CSV or JSON.

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Overview

The Materials Explorer provides advanced search across two databases: JARVIS-DFT (dft_3d, 76K+ materials with DFT-computed properties) and COD (experimental crystal structures). The JARVIS search supports 19 numeric property filters with min/max ranges, while COD supports formula, element, and space group filters. Results are capped at 1,000 entries per query.

Data Source

JARVIS-DFT — dft_3d via jarvis.db.figshare.data('dft_3d'), 76K+ materials with OptB88vdW properties. COD — Crystallography Open Database, experimental structures.

Searchable Properties (JARVIS)

Category Property Key Unit
Electronic MBJ Band Gap mbj_bandgap eV
Electronic OptB88vdW Band Gap optb88vdw_bandgap eV
Electronic HSE Band Gap hse_gap eV
Electronic Spillage spillage —
Thermodynamic Formation Energy formation_energy eV/atom
Thermodynamic Energy Above Hull ehull eV/atom
Thermodynamic Exfoliation Energy exfoliation_energy meV/atom
Mechanical Bulk Modulus bulk_modulus_kv GPa
Mechanical Shear Modulus shear_modulus_gv GPa
Mechanical Poisson Ratio poisson —
Magnetic Magnetic Moment magmom_oszicar μB
Magnetic Superconducting Tc Tc_supercon K
Optical SLME slme %
Dielectric Max Dielectric dfpt_piezo_max_dielectric —
Thermoelectric n-Seebeck n-Seebeck μV/K
Thermoelectric p-Seebeck p-Seebeck μV/K
Structure Density density g/cm³
Structure Dimensionality dimensionality —

Endpoints

GET /materials_explorer/properties — Property catalog

Returns the list of all searchable properties with column names, labels, and units.

curl "https://atomgpt.org/materials_explorer/properties" \
  -H "accept: application/json"

POST /materials_explorer/search — Search materials

Search across JARVIS-DFT or COD with formula, element, space group, and property range filters.

curl -X POST "https://atomgpt.org/materials_explorer/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "database": "jarvis",
    "formula": "SrTiO3"
  }'

Search with element and property filters:

curl -X POST "https://atomgpt.org/materials_explorer/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "database": "jarvis",
    "elements": ["Ti", "O"],
    "element_mode": "all",
    "property_filters": {
      "optb88vdw_bandgap": {"min": 1.0, "max": 3.0},
      "formation_energy": {"min": null, "max": 0.0}
    },
    "result_properties": ["optb88vdw_bandgap", "bulk_modulus_kv"]
  }'

Search COD:

curl -X POST "https://atomgpt.org/materials_explorer/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "database": "cod",
    "elements": ["Si", "O"],
    "element_mode": "all"
  }'
Field Type Default Description
database string "jarvis" "jarvis" or "cod"
formula string null Chemical formula (e.g. "SrTiO3", "MoS2") — auto-reduced
jid string null Exact JARVIS ID (e.g. "JVASP-1002") or COD ID
spacegroup string null Space group symbol substring (e.g. "Fm-3m")
elements list[string] null Element symbols (e.g. ["Ti", "O"])
element_mode string "any" "any" (contains any), "all" (contains all), "exact" (exactly these)
property_filters dict null Property range filters: {"key": {"min": float, "max": float}}
result_properties list[string] null Extra property keys to include in results beyond defaults

Response (JARVIS):

{
  "database": "jarvis",
  "total": 42,
  "results": [
    {
      "jid": "JVASP-1002",
      "formula": "Si",
      "spacegroup": "Fd-3m",
      "mbj_bandgap": 1.156,
      "formation_energy": -0.005,
      "ehull": 0.0,
      "optb88vdw_bandgap": 0.611,
      "bulk_modulus_kv": 88.89
    }
  ]
}

Core fields always returned: jid, formula, spacegroup, mbj_bandgap, formation_energy, ehull. Additional properties appear when listed in result_properties.

Response (COD): id, formula, spacegroup, authors.

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={"database": "jarvis", "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['mbj_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={
        "database": "jarvis",
        "elements": ["Ti", "O"],
        "element_mode": "all",
        "property_filters": {
            "optb88vdw_bandgap": {"min": 1.0, "max": 4.0},
            "bulk_modulus_kv": {"min": 100, "max": None},
        },
        "result_properties": ["optb88vdw_bandgap", "bulk_modulus_kv"],
    },
)
data = response.json()
for m in data["results"][:10]:
    print(f"{m['jid']:12s} {m['formula']:10s} "
          f"gap={m.get('optb88vdw_bandgap', 'N/A')} eV  "
          f"Kv={m.get('bulk_modulus_kv', 'N/A')} GPa")

import requests

response = requests.post(
    "https://atomgpt.org/materials_explorer/search",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={
        "database": "cod",
        "formula": "TiO2",
    },
)
data = response.json()
print(f"COD: {data['total']} entries for TiO2")
for m in data["results"][:5]:
    print(f"  COD-{m['id']}: {m['formula']} ({m['spacegroup']})")

from jarvis.db.figshare import data

dft = data("dft_3d")
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")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Find materials containing Ti and O with band gap > 2 eV")
print(response)

References