GitHub topics: materials-modelling
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Language: Jupyter Notebook - Size: 55.2 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 135 - Forks: 48
OrderN/CONQUEST-release
Full public release of large scale and linear scaling DFT code CONQUEST
Language: Fortran - Size: 38 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 110 - Forks: 26
openkim/kliff
KIM-based Learning-Integrated Fitting Framework for interatomic potentials.
Language: Python - Size: 6.29 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 36 - Forks: 22
sedaoturak/Quantum_Espresso_Colab
This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.
Language: Jupyter Notebook - Size: 1.49 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 12 - Forks: 3
ImperialCollegeLondon/MSE404-MM
Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory
Language: HTML - Size: 98.8 MB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 8 - Forks: 3
ifilot/atom-architect
Visualization and building tool for electronic structure calculations
Language: C++ - Size: 2.25 MB - Last synced at: 9 months ago - Pushed at: 9 months ago - Stars: 3 - Forks: 0
WMD-group/skipspecies Fork of lantunes/skipatom
Distributed representations of ions, inspired by SkipAtom and Skip-Gram
Language: Python - Size: 149 MB - Last synced at: 11 months ago - Pushed at: 11 months ago - Stars: 3 - Forks: 0
jarvist/TightBinding.jl Fork of cortner/SKTB.jl
An implementation of Slater-Koster type tight-binding models.
Language: Jupyter Notebook - Size: 3.12 MB - Last synced at: about 1 year ago - Pushed at: about 6 years ago - Stars: 2 - Forks: 1
sedaoturak/ScienceU
Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.
Language: Jupyter Notebook - Size: 86.9 KB - Last synced at: over 1 year ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
bkkarki21/MSE563-MaterialsModeling
Monte Carlo (MC) and Molecular Dynamics (MD) simulations for materials modeling. MSE563
Language: Jupyter Notebook - Size: 1.71 MB - Last synced at: about 2 months ago - Pushed at: over 5 years ago - Stars: 0 - Forks: 0
