├── LICENSE ├── README ├── calc-ir-spectra.py ├── data.infrared ├── in.infrared └── output-files ├── 1-lammps ├── dipole.txt └── log.lammps ├── 2-python ├── IR-autocorr.png ├── IR-data.txt ├── IR-fielddescription.png ├── IR-lineshape.png ├── IR-quantumcorrection.png ├── IR-spectra-quantumcorrection.png ├── IR-spectra.png ├── IR-zoom-fielddescription.png ├── IR-zoom-lineshape.png ├── IR-zoom-quantumcorrection.png ├── IR-zoom-spectra-quantumcorrection.png ├── IR-zoom-spectra.png └── autocorr.txt └── 3-experimental-comparison ├── IR-spectra-comparison.png ├── exp.data └── plot_IR.py /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/EfremBraun/calc-ir-spectra-from-lammps/HEAD/LICENSE -------------------------------------------------------------------------------- /README: -------------------------------------------------------------------------------- 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