This command-line tool provides an end-to-end pipeline to compute and visualize infrared (IR) spectra from a SMILES string or an XYZ coordinate file. Key f…
This command-line tool provides an end-to-end pipeline to compute and visualize infrared (IR) spectra from a SMILES string or an XYZ coordinate file. Key features include automatic geometry optimization, ab initio/theoretical IR frequency and intensity calculations, a concise tabulated summary (Markdown), and publication-ready PNG figures of simulated spectra. An optional experimental.txt spectrum can be ingested to produce experimental plots and direct comparison images. Typical use cases are peak assignment and validation, preparing figures for reports or manuscripts, cross-checking experimental data with theory, and rapid screening of small molecules. The tool is distributed as a reproducible conda environment (xTB, MLatom, PySCF, RDKit), writes results to /tmp/chemclaw/* (optimized_geometry.md, theoretical_ir.md, theoretical_ir.png, plus optional exp_ir.png and comparison_ir.png), and includes macOS notes for ensuring the correct xTB executable. Core advantages are automation, reproducibility, and ready-to-use outputs for analysis and publication.
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