Skip to main content
All tools

Tools · Quantum Chemistry

xTB / CREST

GFN2-xTB and GFN-FF energies, optimizations, and IR frequencies, plus CREST conformer, tautomer, and protomer ensembles

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.

xTB / CREST: reservation per run, USD
HardwareTypical runtimeBasicStarterProEnterprise
CPUDefault30 min$0.25$0.14$0.09$0.054

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)SMILES, MOLBLOCK, SDF

Outputs

  • ArchiveZIP
  • TableCSV
  • MoleculesSDF
  • TableCSV

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)
  2. Sebastian Spicher, Stefan Grimme (2020). Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems. Angewandte Chemie International Edition. doi:10.1002/anie.202004239 (opens in a new tab)
  3. Philipp Pracht, Fabian Bohle, Stefan Grimme (2020). Automated exploration of the low-energy chemical space with fast quantum chemical methods. Physical Chemistry Chemical Physics. doi:10.1039/c9cp06869d (opens in a new tab)
  4. Philipp Pracht, Stefan Grimme, Christoph Bannwarth et al. (2024). CREST—A program for the exploration of low-energy molecular chemical space. The Journal of Chemical Physics. doi:10.1063/5.0197592 (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": "xtb-crest", "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": "xtb-crest-1", "job_type": "xtb-crest", "resource": "cpu", "payload": { ... }}'
Payload fields and examples in the docs

Quantum Chemistry

Related tools

  • PySCF Electronic Structure

    Hartree–Fock, DFT, TDDFT, optimization, frequencies, and charges with PySCF / GPU4PySCF

  • Qiskit SQD

    Active-space ground-state energies by sample-based quantum diagonalization on the Qiskit Aer simulator

  • Vibrational Spectrum Library

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

All tools