JOSS Papers: electronic structure

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4012
 Published Papers
3559
 Active Papers
452
published Published about 2 months ago

MOPAC: An open-source semiempirical molecular orbital program

C Fortran
@godotalgorithm
10.21105/joss.08025
published Published over 1 year ago

AutoBZ.jl: Automatic, adaptive Brillouin zone integration using Wannier interpolation

Julia
@lxvm
10.21105/joss.07080
published Published over 2 years ago

tightbinder: A Python package for semi-empirical tight-binding models of crystalline and disordered solids

Python
@alejandrojuria
10.21105/joss.05810
published Published over 2 years ago

easyunfold: A Python package for unfolding electronic band structures

Python
@zhubonan
10.21105/joss.05974
published Published almost 3 years ago

Atomic Simulation Interface (ASI): application programming interface for electronic structure codes

C
@PavelStishenko
10.21105/joss.05186
published Published over 3 years ago

py-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculations

Python
@alexsquires
10.21105/joss.04962
published Published over 3 years ago

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

PHP
@the-hampel
10.21105/joss.04623
published Published about 5 years ago

IFermi: A python library for Fermi surface generation and analysis

Python
@utf
10.21105/joss.03089
published Published over 5 years ago

GIMS: Graphical Interface for Materials Simulations

Python JavaScript
@kokookster
10.21105/joss.02767
published Published over 8 years ago

UglyMol: a WebGL macromolecular viewer focused on the electron density

JavaScript
@wojdyr
10.21105/joss.00350
Displaying 10 papers

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