Notes and tutorials on Density Functional Theory calculation using Quantum Espresso.

Full public release of large scale and linear scaling DFT code CONQUEST

KIM-based Learning-Integrated Fitting Framework for interatomic potentials.

This repository includes a notebook to run the open-source materials modeling package Quantum Espresso on Google Colab.

Department of Materials @ Imperial College London course: Modelling Materials with Density Functional Theory

Distributed representations of ions, inspired by SkipAtom and Skip-Gram

Visualization and building tool for electronic structure calculations

An implementation of Slater-Koster type tight-binding models.

Material simulation tutorial on DFT for high school students to find alternative, green energy source to fossil fuels.

Monte Carlo (MC) and Molecular Dynamics (MD) simulations for materials modeling. MSE563