warda-rahim/scripts-compchem

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Created about 4 years ago
Updated over 3 years ago

warda-rahim/scripts-compchem

warda-rahim

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A set of scripts I have written for dealing with computational chemistry data from phonopy, phono3py, boltztrap, etc. packages.

phononplotter

A tool for plotting phonon dispersion curves and phonon density of states.

articles

Jupyter Notebook

convtest

A simple code for plane wave cutoff and kmesh convergence test

ModeMapPlotter

A tool for plotting one-dimensional and two-dimensional potential energy surfaces along phonon modes.