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ai_energies

Ab Initio Energies

amset

Electronic transport properties from first-principles calculations

basis_set_exchange

A repository for quantum chemistry basis sets

bend

A massively parallel, high-level programming language

doped

doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

hafocksell

Implementation of the hartree-fock method using Haskell, a method for approximately solving electronic many-body systems

helfem

Finite element methods for electronic structure calculations on small systems

hopping

Script to convert the seedname_hr.dat file from wannier90 package to human readable way

hpqc

linux

Linux kernel source tree

materials-toolbox

A collection of scripts to help with general comp chem hpc work

mctools

Quick tools for materials chemistry

microtools

Set of tools used for matter modeling

modeling_matters

GitHub repository for the Matter Modeling Stack Exchange

psi4

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

pyscf

Python module for quantum chemistry

register

Grab your own sweet-looking '.is-a.dev' subdomain.

sharedfiles

simple-dftd3

reimplementation of the DFT-D3 program

sjtuthesis

上海交通大学 LaTeX 论文模板 | Shanghai Jiao Tong University LaTeX Thesis Template

sumo

Heavyweight plotting tools for ab initio calculations

tbfit

wannier_tools

WannierTools: An open-source software package for novel topological materials. Full documentation:

wannsymm

Symmetry analysis and symmetrize in Wannier orbitals