REST Endpoints

Every AtomGPT.org web app exposes REST API endpoints. All POST endpoints require authentication.

Authentication

Authorization: Bearer YOUR_API_KEY

Get your key at AtomGPT.org → Account → Settings.

Common Patterns

Every app follows the same URL pattern:

Method	Path	Description
GET	/{app_name}	HTML web interface
POST	/{app_name}/search	Search/query
POST	/{app_name}/compute	Run computation
GET	/{app_name}/detail/{id}	Get single item

Key Endpoints

Materials Explorer

POST /materials_explorer/search

{
  "formula": "SrTiO3",
  "elements": ["Ti", "O"],
  "element_mode": "all",
  "bandgap_min": 0.5,
  "bandgap_max": 3.0
}

ALIGNN Predictor

POST /alignn/predict

{"jid": "JVASP-1002", "model": "jv_optb88vdw_bandgap"}

ALIGNN-FF

POST /alignn_ff_dynamics/relax
POST /alignn_ff_dynamics/single_point
POST /alignn_ff_dynamics/md

{"poscar": "Si\n1.0\n0 2.734 2.734\n..."}

SlakoNet

POST /slakonet/compute

{"poscar": "Si\n1.0\n...", "kpath_density": 20}

XRD / DiffractGPT

POST /pxrd/compute
POST /pxrd/match

{"jid": "JVASP-1002"}
{"formula": "Si", "xrd_data": "28.44 1.00\n47.30 0.55"}

Structure Tools

POST /heterostructure/generate
POST /quantum/vqe
POST /reaction_network/balance
POST /hea/compute

OPTIMADE

POST /optimade_explorer/query

{"filter_string": "elements HAS ANY \"Si\",\"Ge\" AND nelements=2"}

Rate Limits

• 100 requests/minute per API key
• Larger queries (bandstructure, MD) may take 10-60 seconds

Error Responses

{"detail": "Error description here"}

Common HTTP status codes: 401 (unauthorized), 400 (bad request), 404 (not found), 500 (server error).