Python library to compute properties of quantum tight binding models, including topological, electronic and magnetic properties and including the effect of many-body interactions.

Post-processing toolkit for electronic structure calculations

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

A Jupyter widget to plot bandstructure and density of states.

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

Matplotlib wrapper for WIEN2k post-processing

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

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

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

A simple script to draw band structure and DOS diagram

MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts

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

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 …

Interactive fitting routine for thermoluminescence glow curves (either discrete or continuous density of states)

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

Tight Binding calculation of the Density of States of disordered materials

Depth-resolved density of states plot for VASP

A collection of all my personal Quantum Espresso projects

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