Tools · Quantum Chemistry
QC Conformer Ranking & Descriptors
Rank conformer ensembles by DFT free energy in solution, with Boltzmann populations and frontier-orbital descriptors
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 | 1 h | $0.50 | $0.29 | $0.18 | $0.11 |
| Nvidia T4 | 10 min | $0.34 | $0.25 | $0.20 | $0.15 |
| Nvidia L4 | 10 min | $0.47 | $0.34 | $0.26 | $0.20 |
| Nvidia A10Default | 10 min | $0.64 | $0.46 | $0.37 | $0.28 |
| Nvidia L40S | 10 min | $1.14 | $0.82 | $0.65 | $0.49 |
| Nvidia A100, 40 GB | 10 min | $1.22 | $0.88 | $0.70 | $0.53 |
| Nvidia A100, 80 GB | 10 min | $1.46 | $1.04 | $0.83 | $0.62 |
| Nvidia H100 | 10 min | $2.30 | $1.64 | $1.31 | $0.99 |
| Nvidia H200 | 10 min | $2.65 | $1.89 | $1.51 | $1.13 |
| Nvidia B200 | 10 min | $3.65 | $2.60 | $2.08 | $1.57 |
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, MOLBLOCK
- Table · optionalCSV
Outputs
- ArchiveZIP
- MoleculesSDF
- TableCSV
- TableCSV
References
The method behind it.
- Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar (2009). Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. The Journal of Physical Chemistry B. doi:10.1021/jp810292n (opens in a new tab)
- Stefan Grimme, Andreas Hansen, Sebastian Ehlert et al. (2021). r2SCAN-3c: A “Swiss army knife” composite electronic-structure method. The Journal of Chemical Physics. doi:10.1063/5.0040021 (opens in a new tab)
- Narbe Mardirossian, Martin Head-Gordon (2016). ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation. The Journal of Chemical Physics. doi:10.1063/1.4952647 (opens in a new tab)
- Stefan Grimme, Fabian Bohle, Andreas Hansen et al. (2021). Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.1c00971 (opens in a new tab)
- Stefan Grimme (2012). Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory. Chemistry – A European Journal. doi:10.1002/chem.201200497 (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": "qc-ensemble-rank", "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": "qc-ensemble-rank-1", "job_type": "qc-ensemble-rank", "resource": "a10", "payload": { ... }}'Quantum Chemistry
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