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abtem

ab initio Transmission Electron Microscopy

bands4vasp

bands4vasp -- post processing package for the analysis of unfolded eigenstates in VASP, and much more: band structures, 2D and 3D Fermi surfaces, Fermi vectors and spectral functions.

deeph-pack

Deep neural networks for density functional theory Hamiltonian.

deeponet

Learning nonlinear operators via DeepONet

dmftwdft

DMFTwDFT: An open-source code combining Dynamical Mean Field Theory with various Density Functional Theory packages

dynaphopy

Phonon anharmonicity analysis from molecular dynamics

fftw3

DO NOT CHECK OUT THESE FILES FROM GITHUB UNLESS YOU KNOW WHAT YOU ARE DOING. (See below.)

mcsolver

A user friendly tools using Monte Carlo simulations for estimation of Curie temperature

meep

free finite-difference time-domain (FDTD) software for electromagnetic simulations

paoflow

Utility to construct and operate on Hamiltonians from the Projections of DFT wfc on Atomic Orbital bases (PAO)

python

All Algorithms implemented in Python

red-panda-stm

spglib

C library for finding and handling crystal symmetries

test

just for test

tight-binding-core

To construct and solve the tight-binding model with friendly GUI.

unfoldingpatch4vasp

Patch to include the Unfolding algortihm in VASP

vampire

Atomistic simulator for magnetic materials

vasp

Python program to evaluate off-resonance Raman activity using VASP code as the backend.

vaspsol

Solvation model for the plane wave DFT code VASP http://vaspsol.mse.ufl.edu/

wannier-berri

Advanced tool for Wannier interpolation and integration of k-space integrals