Tutorials (WIP)
This page highlights a number of helpful tutorials and resources for getting familiar with the tools we use and workflows that we employ.
Additional Tutorials
ASE Tutorials: how to do basic property calculations, adsorption studies, slab generation, and more...
matgenb: a collection of Jupyter notebooks for Pymatgen, Custodian, and Fireworks compiled by the creators of Materials Virtual Lab, Materials Project
ORCA Tutorials: walkthroughs of how to perform various calculations; part of the official ORCA documentation
ORCA Input Library: a collection of ORCA input files for various types of ORCA calculations previously maintained by Ragnar Bjornsson; a note from the maintainer "There are no immediate plans to update the ORCA Input Library for version 6 compatibility since the maintainer has no time."
Modeling materials using density functional theory: "The Kitchin book"; a textbook with examples of how to use ASE to perform various DFT calculations with VASP; also contains explanations of the underlying theory with references; a PDF version can be found here
Open Catalyst Intro Series: A YouTube playlist from the Open Catalyst Project motivation atomistic simulation
QE-2019: course materials from the 2019 Summer School on Advanced Materials and Molecular Modeling; contains background theory and examples with Quantum Espresso
Online Course from Ghent University: a free, online course in Computational Materials Physics offered by Ghent University; examples in Quantum Espresso
Hands-On Quantum Espresso: a collection of tutorials for
installing Quantum Espresso and using the SCF (PWscf) and phonon (PHonon)
modules in Quantum Espresso with theoretical background
Atomistic Computer Modeling Of Materials (SMA 5107): lecture notes, videos, and problem sets from the Ceder/Marzari graduate class taught at MIT
QE YouTube Tutorials: a YouTube playlist with beginner tutorials for Quantum Espresso
Calculation of Phonons with FHI-vibes: a comprehensive tutorial outlining how to calculate phonons and relevant theory