Brain HPC Ase Optimize
brain_hpc_ase_optimize
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ASE geometry optimization.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
calculator |
string | yes | Parameter calculator |
calculator_params |
string | yes | Parameter calculator_params |
optimizer |
string | yes | Parameter optimizer |
fmax |
string | yes | Parameter fmax |
Examples
Geometry optimization
Optimizing molecular geometry to find minimum energy structure.
Prompt: “Optimize the geometry of this molecule”
brain_hpc_ase_optimize(input_data=...)Usage notes
- ASE HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
Python atomsaseatomistic simulationcalculatorenergy minimizationfmaxgeometrygradientoptimizationoptimizerparamsstationary pointstructure optimizationsurface science