500-structure DFT screens in a single batch — no cluster management required
Define your candidate library, select DFT parameters, submit. Qchemvyx handles job distribution, convergence monitoring, and result ranking. You get an activation-energy-sorted hit list ready for synthesis prioritization.
Request AccessFrom library to ranked results in four steps
Define Candidate Space
Upload SMILES CSV or SDF. Enumerate ligand variations, metal centers, oxidation states programmatically via API. Up to 500 structures per batch job.
Set Screening Parameters
Select functional, basis set, solvent model, and screening reaction (e.g. C-H activation, hydrogenation, oxidative addition). Optionally set convergence thresholds.
Submit & Monitor
Qchemvyx distributes jobs across cloud compute. Real-time dashboard shows progress per structure. Partial results accessible as each structure completes.
Download Ranked Hits
Results sorted by activation energy. Export to CSV with full energy data, or query via API. Interactive ranking table in dashboard. Direct input to synthesis queue.
What a screening batch includes
- Batch size: Up to 500 structures per screening job
- Conformer generation: MMFF94 force field, top-3 conformers per structure
- DFT pre-filter: Optional 6-31G* fast screen before full-basis calculation
- Convergence: Automatic retry with tighter criteria on failure
- Turnaround: ~8 hours median for 500-structure B3LYP/6-311G++ batch
- Priority queue: Express lane option for same-day results
from qchemvyx import Client
client = Client(api_key="qcvx_...")
# Submit batch from SMILES CSV
batch = client.screening.submit(
library_csv="candidates.csv",
reaction="c_h_activation",
functional="wB97X-D",
basis_set="6-311G++",
)
results = batch.wait()
# Sorted by activation energy
print(results.top(n=20))