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Tools · Quantum Chemistry
PySCF Electronic Structure
Hartree–Fock, DFT, TDDFT, optimization, frequencies, and charges with PySCF / GPU4PySCF
Hardware and price
Price per run
What a typical run reserves from your wallet: the catalog's expected runtime on each piece of hardware × your plan's per-second rate. Larger inputs reserve more, and you're charged only for the seconds the job actually runs.
| Hardware | Typical runtime | Basic | Starter | Pro | Enterprise |
|---|---|---|---|---|---|
| CPU | 4 h | $2.02 | $1.15 | $0.72 | $0.43 |
| Nvidia T4 | 2 h | $4.10 | $2.95 | $2.38 | $1.80 |
| Nvidia L4 | 2 h | $5.62 | $4.03 | $3.17 | $2.38 |
| Nvidia A10Default | 2 h | $7.70 | $5.47 | $4.39 | $3.31 |
| Nvidia L40S | 2 h | $13.68 | $9.79 | $7.78 | $5.83 |
| Nvidia A100, 40 GB | 2 h | $14.69 | $10.51 | $8.42 | $6.34 |
| Nvidia A100, 80 GB | 2 h | $17.50 | $12.53 | $10.01 | $7.49 |
| Nvidia H100 | 2 h | $27.65 | $19.73 | $15.77 | $11.88 |
| Nvidia H200 | 2 h | $31.75 | $22.68 | $18.14 | $13.61 |
| Nvidia B200 | 2 h | $43.78 | $31.25 | $24.98 | $18.79 |
In workflows
Chain it with other steps.
Each input and output has a data kind, so the builder only connects steps that fit.
Inputs
- Molecules (list)SDF, MOL, MOL2, MOLBLOCK
Outputs
- ArchiveZIP
- MoleculesSDF
- TableCSV
References
The method behind it.
- Qiming Sun, Timothy C. Berkelbach, Nick S. Blunt et al. (2018). PySCF: the Python-based simulations of chemistry framework. WIREs Computational Molecular Science. doi:10.1002/wcms.1340 (opens in a new tab)
- Qiming Sun, Xing Zhang, Samragni Banerjee et al. (2020). Recent developments in the PySCF program package. The Journal of Chemical Physics. doi:10.1063/5.0006074 (opens in a new tab)
Run via API
Submit it from your own code.
Use an API key from your account. The estimate uses your plan's rates; submitting reserves that amount from your wallet.
# Estimate the reservation for your plan (payload fields: see the API reference)
curl -X POST https://api.cognichem.com/api/v1/jobs/estimate \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Content-Type: application/json" \
-d '{"job_type": "pyscf-electronic", "resource": "a10", "payload": {}}'
# Submit (retrying with the same Idempotency-Key never submits twice)
curl -X POST https://api.cognichem.com/api/v1/jobs/submit \
-H "X-Api-Key: $COGNICHEM_API_KEY" \
-H "Idempotency-Key: $(uuidgen)" \
-H "Content-Type: application/json" \
-d '{"job_name": "pyscf-electronic-1", "job_type": "pyscf-electronic", "resource": "a10", "payload": { ... }}'