GitHub topics: computational-materials
tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
Size: 155 KB - Last synced at: 12 days ago - Pushed at: 7 months ago - Stars: 431 - Forks: 93
liborsold/spinWannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
Language: Python - Size: 201 MB - Last synced at: 12 days ago - Pushed at: 27 days ago - Stars: 4 - Forks: 0
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language: Python - Size: 311 KB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 12 - Forks: 2
ee2k/Computational-X-Interest-Group
Self-learning interest group for artificial intelligence and computational applied sciences
Language: JavaScript - Size: 397 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 0 - Forks: 0
JiajunZhou96/PolyCL
Code implementation of PolyCL
Language: Python - Size: 1.82 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 4 - Forks: 3
mechanoChem/mechanoChemML
mechanoChemML library
Language: Python - Size: 1.5 GB - Last synced at: 30 days ago - Pushed at: about 2 years ago - Stars: 16 - Forks: 10
NabKh/Basin_Hopping-QE
Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles
Language: Python - Size: 41 KB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 1 - Forks: 1
tilde-lab/optimade.science
A "sky-scanner" Optimade browser-only GUI
Language: Svelte - Size: 2.31 MB - Last synced at: 5 days ago - Pushed at: 11 months ago - Stars: 8 - Forks: 4
RexGalilae/vasp-tools
A suite of scripts and modules that perform menial, tedious and repetitive tasks and operations on VASP files that were hurriedly and haphazardly put together by some intern.
Language: Python - Size: 11.2 MB - Last synced at: 12 months ago - Pushed at: 12 months ago - Stars: 9 - Forks: 3
NabKh/VASP_OpticalP
The optical properties of 2D materials with the VASP code
Size: 1.95 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 2 - Forks: 1