wangvei

sumo

Heavyweight plotting tools for ab initio calculations

machine-learning-octave

🤖 MatLab/Octave examples of popular machine learning algorithms with code examples and mathematics being explained

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

soiap

VASPBERRY

Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code

DFT-EXERCISES

DENSITY FUNCTIONAL THEORY EXERCISES

myScripts

Script library mainly about chemical physics.

wannier

Julia code for the computation of Wannier functions

pyprocar

A python package for analyzing PROCAR files obtained from VASP and Abinit

PyDEF-2.0

PyDEF 2.0 is a scientific program. It is a post-treatment software for ab-initio calculations performed with the Vienna Ab-Initio Simulation Package (VASP) featuring a user-friendly Graphical User Interface (GUI).

effmass

Calculates various definitions of effective mass from the electronic bandstructure of a semiconductor.

gfortran-for-macOS

GNU Fortran (and GCC) compilers for macOS

graphene_bulk_nanoribbon_tightbinding

Nearest neighbor tight-binding estimation of band structures of bulk and nano-ribbon (Armchair and Zigzag) graphene.

Matlab_Real_Space

Electronic structure code for molecules and clusters

Wavetran

Utilities used to translate WAVECAR in vasp

ptable_trends

Python script to plot periodic trends as a heat map over the periodic table of elements

GB_code

VaspPoscarMayavi

Use 3D visualization software Mayavi to visualize VASP POSCAR file.

gosam

generator of simple atomistic models

PyPolyhedron

Python3 support for PyPolyhedron by Pearu Peterson from http://cens.ioc.ee/projects/polyhedron/

Introductory-Quantum-Mechanics

edp

Electron Density Plotter

bcc-fe-exchange-model

A tutorial on how to obtain magnetic exchange parameters for BCC Fe using first-principles density functional theory calculations.

TBtool

aiida-phonopy-DirectFork

A direct fork of aiida-phonopy

charged-defects-1

Transformer

A Python library for transforming structures by performing atomic substitutions.

aimd

upho

Band unfolding for phonons

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.