materials-modelling

There are 10 repositories under materials-modelling topic.

pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.
Language:Jupyter Notebook119 1 644
OrderN/CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
Language:Fortran102 16 17325
openkim/kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Language:Python34 4 4219
sedaoturak/Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Language:Jupyter Notebook9 2 13
ImperialCollegeLondon/MSE404-MM
Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory
Language:HTML7 2 03
WMD-group/skipspecies
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
Language:Python5 0 01
ifilot/atom-architect
Visualization and building tool for electronic structure calculations
Language:C++3 1 9
jarvist/TightBinding.jl
An implementation of Slater-Koster type tight-binding models.
Language:Jupyter Notebook2 3 01
sedaoturak/ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Language:Jupyter Notebook1 2 00
bkkarki21/MSE563-MaterialsModeling
Monte Carlo (MC) and Molecular Dynamics (MD) simulations for materials modeling. MSE563
Language:Jupyter Notebook