Brain HPC Ase Vibrations
brain_hpc_ase_vibrations
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ASE vibrational analysis (phonons).
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
calculator |
string | yes | Parameter calculator |
calculator_params |
string | yes | Parameter calculator_params |
delta |
string | yes | Parameter delta |
nfree |
string | yes | Parameter nfree |
Examples
Vibrational analysis
Calculating vibrational frequencies for thermodynamic properties and IR spectra.
Prompt: “Calculate vibrational frequencies for this molecule”
brain_hpc_ase_vibrations(input_data=...)Usage notes
- ASE HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
HOMOLUMOPython atomsaseatomistic simulationbandgapcalculatordeltaelectron densitygeometrymolecular orbitalnfreeparamssurface sciencevibrationalvibrationswavefunction