ir-spectra-simulation

You can compute an IR spectrum from SMILES by providing the string to initiate a workflow that performs geometry optimization with GFN2-xTB, calculates vibrational frequencies, and outputs the theoretical IR spectrum along with plots.

Yes, calculating vibrational frequencies from XYZ coordinates is fully supported. The workflow accepts XYZ files, optimizes the geometry, computes the frequencies, and generates a theoretical IR table and publication-ready plots.

You can compare your theoretical IR spectrum with experimental data by providing an experimental TXT spectrum file. The workflow will generate plots that overlay the theory and experiment for direct visual comparison.

Running IR spectrum simulation in headless environments is supported. The workflow generates all output artifacts and plots under a temporary directory, making it suitable for integration into automation pipelines.

Geometry optimization before calculating the IR spectrum uses the GFN2-xTB method. This semi-empirical approach efficiently optimizes molecular structures and computes the vibrational frequencies needed to generate the IR data.

An end-to-end IR spectrum analysis produces an optimized-geometry report, a theoretical IR table, and publication-ready plots of the IR spectrum. If experimental data is provided, it also generates comparative plots.