Tight Binding calculation of the Density of States of disordered materials

Post-processing scripts for VASP output files, with focus on gnuplot formats

Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.

Depth-resolved density of states plot for VASP

A simple script to draw band structure and DOS diagram

Calculations of 2DEG accumulation STO ionic liquid gate electric double layer transistors from Masters thesis

This code can be used to integrate the Density of states (DOS) by simply using Simpson's rule for integration

Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and …

A collection of all my personal Quantum Espresso projects

Matlab tools to visualize and process the output of a VASP calculation.

Decimation of the Green function in graphene nanoribbons

Automate the discovery of stable 2D materials stacked on substrates (either another 2d or substrate surface)! Compute the properties of the interacting system!

This code is to plot the projected density of states (Spin pol. + SO) from the VASP output file. It requires only POSCAR, DOSCAR files.

Fermi Contours

Matplotlib wrapper for WIEN2k post-processing

velocity.py reads in GROMACS trr trajectory (that inclides velocity information) and calculates center of mass translational velocity and angular velocity. It also computes translational and rotational kinetic energies, temperatures, velocity autocorrelation functions and power spectra

Small tool to plot dos, bandstructure and dos+bandstructure with python's matplotlib, using the files generated by vaspkit

Band Structure and Density of States computation of the Brillouin Zone.

Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS)

A Jupyter widget to plot bandstructure and density of states.