Compute and visualize IR Spectra from input SMILES or XYZ file with MLatom.
Use this skill when the user provides a SMILES or XYZ file (coordinates) and wants:
/tmp/chemclaw/optimized_geometry.md/tmp/chemclaw/theoretical_ir.md/tmp/chemclaw/theoretical_ir.png/tmp/chemclaw/exp_ir.png (可选，提供实验数据时)/tmp/chemclaw/comparison_ir.pngconda create -n spec python=3.12 -y
conda activate spec
conda install -c conda-forge xtb -y # macOS 必装（MLatom 内建 xTB 为 Linux 版）
pip install mlatom numpy matplotlib pyscf geometric rdkit
cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
# optional: python ir_spectra_simulation.py /path/to/structure.xyz
# optional: python ir_spectra_simulation.py CCO exp.txt
cd ir-spectra-simulation）。which xtb 指向 conda 的 xtb（必要时 export PATH="$CONDA_PREFIX/bin:$PATH"）。cd ir-spectra-simulation
python ir_spectra_simulation.py CCO
cd ir-spectra-simulation
python ir_spectra_simulation.py /path/to/structure.xyz