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Vibrational Spectrum Library

GFN2-xTB IR spectra for every conformer of an ensemble, broadened onto a shared wavenumber grid with Boltzmann-weighted ensemble spectra

Open in the appRun via API

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.

Vibrational Spectrum Library: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault9 min$0.076$0.043$0.027$0.016

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)MOLBLOCK, SDF
  • Table · optionalCSV

Outputs

  • ArchiveZIP
  • TableCSV
  • TableCSV
  • TableCSV
  • MoleculesSDF

References

The method behind it.

  1. Christoph Bannwarth, Sebastian Ehlert, Stefan Grimme (2019). GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.8b01176 (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": "vib-spectrum", "resource": "cpu", "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": "vib-spectrum-1", "job_type": "vib-spectrum", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Quantum Chemistry

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