gitlab.com topics: Density functional theory
siesta-project/siesta
A first-principles materials simulation code using DFT. Homepage: https://siesta-project.org/siesta
Last synced at: 10 months ago - Stars: 65 - Forks: 74
pavanello-research-group/dftpy
DFTpy is an orbital-free Density Functional Theory code based on a plane-wave expansion of the electron density. It is developed by PRG at @Rutgers_Newark.
Last synced at: almost 2 years ago - Stars: 28 - Forks: 1
esp42/chilli/chilli_py
Do you want some spice? Then take some chilli!
Last synced at: about 2 years ago - Stars: 3 - Forks: 0
bz1/aiida-castep
A plugin to interface CASTEP with AiiDA (Automated Interactive Infrastructure and Database for Computational Science).
Last synced at: about 2 years ago - Stars: 1 - Forks: 0