Beast code in Giters

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

Language:PythonApache-2.082 5 54

mace-mp

MACE-MP models

Language:ShellMIT56 11 10

spgrep

On-the-fly generator of space-group irreducible representations

Language:PythonBSD-3-Clause46 3 13

Wannier.jl

A playground for Wannier functions

Language:JuliaNOASSERTION35 7 20

xDeepH

Extended DeepH (xDeepH) method for magnetic materials.

Language:PythonLGPL-3.033 3 2

phonondb

URL links to phonondb data

BSD-3-Clause24 20

greenX

Library for Green’s function based electronic structure theory calculations

Language:FortranApache-2.022 1 24

symWannier

Language:FortranGPL-2.020 2 1

TNMP

Language:Jupyter Notebook20 20

symfc

Generate symmetrized force constants

Language:PythonBSD-3-Clause12 2 2

TB2J-OpenMX

The TB2J interface to OpenMX.

Language:PythonGPL-3.011 4 3

spinv

Language:PythonMIT11 10

wan2respack

Language:FortranGPL-3.09 4 4

rad-tools

Sandbox (mainly condense matter plotting)

Language:PythonGPL-3.06 1 11

WannierFunctions.jl

Language:GnuplotMIT6 2 1

lawaf

This package is for constructing of the LAttice Wannier Functions and other types of Wannier functions.

Language:PythonGPL-2.05 20

multipyles

Language:Jupyter NotebookMIT4 10

WannierDatasets

Pre-computed datasets for Wannier.jl

Language:RoffMIT2 50

WannierPlots.jl

Plotting extension for Wannier.jl

Language:JuliaMIT2 50

homebrew-tap

Homebrew tap for Abinit

Language:RubyGPL-3.01 5 2

multipyles

Language:Jupyter NotebookMIT1 10

MULTIBINIT.github.io

100

fortran_cloud

fortran zeromq example

Language:FortranGPL-3.01 20

siesta_flow

Language:Python100