Platform · API Reference
REST API & Python SDK for quantum chemistry automation
Integrate Qchemvyx into your research pipeline. Submit DFT jobs, batch screens, reaction pathway scans programmatically. Python SDK wraps all endpoints with typed methods.
Get API Key
Quickstart
Install SDK and submit your first job in minutes
Terminal
$ pip install qchemvyx
$ python
>>> from qchemvyx import Client
>>> client = Client(api_key="qcvx_your_key_here")
>>> job = client.dft.submit(smiles="CCO", functional="B3LYP-D4")
>>> print(job.id)
Core Endpoints
REST API surface
DFT Jobs
POST
/v1/dft/submit
Submit a single-structure DFT geometry optimization
GET
/v1/dft/{job_id}
Poll job status and retrieve results when complete
DELETE
/v1/dft/{job_id}
Cancel a queued or running job
Screening Batches
POST
/v1/screening/submit
Submit batch of up to 500 SMILES for parallel screening
GET
/v1/screening/{batch_id}/results
Retrieve ranked hit list sorted by activation energy
Reaction Pathways
POST
/v1/pathway/submit
Submit NEB or QST3 + IRC pathway scan
GET
/v1/pathway/{job_id}/irc
Retrieve IRC path geometries and energies at each point