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.

PySCF Electronic Structure: reservation per run, USD
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
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": { ... }}'

Payload fields and examples in the docs

Quantum Chemistry

Qiskit SQD
Active-space ground-state energies by sample-based quantum diagonalization on the Qiskit Aer simulator
xTB / CREST
GFN2-xTB and GFN-FF energies, optimizations, and frequencies, plus CREST conformer and tautomer ensembles
Vibrational Spectrum Library
GFN2-xTB IR spectra for every conformer of an ensemble, plus the Boltzmann-weighted ensemble spectrum
Pysisyphus
GFN-xTB transition states, growing-string and NEB reaction paths, IRCs, and activation barriers between two 3D structures
QC Thermochemistry
ZPE, enthalpy, entropy, and Gibbs energy from quantum chemical frequencies with quasi-RRHO corrections, plus NASA-7 polynomials for Cantera

All tools

Price per run

Chain it with other steps.

The method behind it.

Submit it from your own code.

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