geometry_optimize
Optimize molecular geometry using xTB. Provide input coordinate URI and output file URI.
Instructions
Optimize the input geometry using xTB
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| input_file | Yes | URI to coordinates input file | |
| output_file | Yes | URI to coordinate output file |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| message | Yes | ||
| success | Yes |