Brain HPC Xtb Optimize
brain_hpc_xtb_optimize
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XTB geometry optimization.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
charge |
string | yes | Parameter charge |
uhf |
string | yes | Parameter uhf |
method |
string | yes | Parameter method |
opt_level |
string | yes | Parameter opt_level |
Examples
xTB Geometry Optimization
Fast geometry optimization using semi-empirical tight-binding
Prompt: “Optimize my molecule geometry with xTB GFN2 method”
brain_hpc_xtb_optimize(geometry='molecule.xyz', charge='0', uhf='0', method='GFN2-xTB', opt_level='normal')Usage notes
- xTB HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
chargeenergy minimizationgeometrygradientleveloptoptimizationstationary pointstructure optimizationuhfxtb