geometry-optimizer

To optimize molecular geometry from SMILES using xTB, the Skill automatically converts SMILES strings into initial 3D conformers via RDKit and then runs xTB to produce optimized coordinates and energies.

Yes, you can batch process multiple molecules for 3D structure optimization by providing a JSON batch input, allowing continuous xTB geometry optimization for numerous compounds with exported coordinates and energies.

xTB geometry optimization supports multiple methods including the default GFN2-xTB, as well as GFN1-xTB and GFN-FF, allowing you to select the appropriate level of theory for your 3D structure optimization.

RDKit is required for SMILES handling and 3D conformer generation, but you can directly input existing XYZ files for xTB geometry optimization without needing SMILES-to-3D conversion.

xTB geometry optimization output includes optimized 3D coordinates, total energies, gradients, convergence status, and log files, exported in both JSON and XYZ formats for downstream analysis.

Yes, you can apply solvent models during xTB geometry optimization, alongside selecting methods like GFN2-xTB or GFN-FF, to calculate optimized coordinates and energies under specific solvent conditions.