Python Data Science Handbook: full text in Jupyter Notebooks

Handout for the tutorial "Creating publication-quality figures with matplotlib"

Jupyter widget to interactively view molecular structures and trajectories

Combining Psi4 and Numpy for education and development.

Code repo for optimizing distributions of molecules.

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

ELATE: Elastic tensor analysis

Beginning Python programming course using the Temperature Control Lab.

A fast and generic hybridization-expansion solver

Google Colab notebooks for running molecular dynamics simulations with GROMACS

Abinit tutorials based on AbiPy

Docs and examples for Quantum-Espresso

How to start with Jupyter, Python, Libs, Github and Models

Course on topology in condensed matter

Code to install Autodock Vina New Version (2021) in Google Colab

A collection of tools for simulating photovoltaic materials with the FHI-aims electronic structure software package. Not all tools were developed by myself, these are shared with permission from or…

Tutorial using PLANTS (Protein-Ligand ANTSystem)

A comprehensive introduction to Monte Carlo methods

Slater type atomic orbital and slater's rule

Monte Carlo codes to simulate cation disorder in kesterite semiconductors

Refactoring statistics code from the graveyard (2020). This repository formerly known as 'statistics'

Tutorial Gromacs Protein-Ligand

Gromacs experiments

wine tasting with recommender system

Examples of how to use MaX codes with AiiDA in the MARVEL Virtual Machine