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.
Error-informed Gaussian process regression for atomistic materials modeling with uncertainty quantification
Monte Carlo (MC) and Molecular Dynamics (MD) simulations for materials modeling. MSE563
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