mailhexu

GradDFT

GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.

matgl

Graph deep learning library for materials

multipyles

rad-tools

Sandbox (mainly condense matter plotting)

TB2J-OpenMX

The TB2J interface to OpenMX.

fortran_cloud

fortran zeromq example

homebrew-tap

Homebrew tap for Abinit

phonondb

URL links to phonondb data

Sunny.jl

Spin dynamics and generalization to SU(N) coherent states

echem

eChem: Jupyter book on theoretical chemistry

multipyles

greenX

Library for Green’s function based electronic structure theory calculations

gfort2py

Library to allow calling fortran code from python

siesta_flow

symWannier

WannierFunctions.jl

wan2respack

Wannier.jl

A playground for Wannier functions

spinv

fmodpy

A lightweight, efficient, highly automated, fortran wrapper for python.

csld

Compressive sensing lattice dynamics

codon

A high-performance, zero-overhead, extensible Python compiler using LLVM

m3gnet

Materials graph network with 3-body interactions featuring a DFT surrogate crystal relaxer and a state-of-the-art property predictor.

LAMMPS.jl

anaddb_irreps

A simple wrapper of the phonopy irreps module for finding irreduciple representations of the phonon modes in anaddb output

iDEA

interacting Dynamic Electrons Approach

aiida_tb2j_plugin

jupyter-jsmol

This is JSmol viewer widget for Jupyter Notebooks and JupyterLab

Automatic-wannier-flow

Automatic construction of wannier functions for any 3D transition metal based system with or without SOC

interphon

Interfacial Phonon code