computational-materials

There are 10 repositories under computational-materials topic.

tilde-lab/awesome-materials-informatics
Curated list of known efforts in materials informatics, i.e. in modern materials science
464 18 9100
jcwang587/cgcnn2
Reproduction of CGCNN for predicting material properties
Language:Python23 1 63
mechanoChem/mechanoChemML
mechanoChemML library
Language:Python17 8 110
tilde-lab/pycrystal
Utilities for ab initio modeling suite CRYSTAL, developed in Turin University
Language:Python12 1 111
JiajunZhou96/PolyCL
Code implementation of PolyCL
Language:Python10 2 04
tilde-lab/optimade.science
A "sky-scanner" Optimade browser-only GUI
Language:Svelte10 3 265
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:Python9 1 03
liborsold/spinWannier
Tools for handling Wannier models with a spin operator, calculating the Wannier model quality and spin-texture plotting.
Language:Python6 1 20
NabKh/VASP_OpticalP
The optical properties of 2D materials with the VASP code
2 1 02
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:Python1 1 01