Stefan Bringuier

g-xtb-ase. ASE calculator wrapper for g-xTB

ORB-LAMMPS-PATCH. Adds Orb Model functionality to LAMMPS via Python wrapping

HowToSOVITO. A series of recipes and tutorials on how to use python scripting with OVITO

SMA_GNNIP. Calculations, analysis, & manuscript for "Suitability of Graph Neural Network for Shape Memory Alloys"

PolyCrysGen. Generate Multiphase Polycrystalline LAMMPS data files using Atomsk and ASE

Hermes.jl. An inline AI messenger for Pluto.jl notebooks

lammps-examples-potentials-viewer. A simple, curated web interface for browsing and viewing LAMMPS example files and potential files from the repo.

PlutoNotebookBlogging. Blogging using Pluto.jl notebooks.

MDJulia. Code to calculate bond-angle distribution from molecular dynamics simulations

NaivePolyCrys. Generate, naively, an atomic polycrystalline sample.

BestPractices. Things that you should (and should not) do in your Materials Informatics research.

QuantumComputingProblemsSolutions. Solving quantum computing problems in Julia using Sympy.jl within Pluto.jl notebooks

CrashCourseSCMaterials. Notes for anyone who is interested in quickly familiarizing themselves with superconductors from a materials science perspective

JuliaPkgCitations. BibTeX file for popular Julia Packages

randomonium. My eclectic mix of code and notebooks for experimentation and exploration

KMCNotes. Kinetic Monte Carlo Notes

coauthors. Generate a DataFrame or file of coauthors for proposals

youtube-transcripts. Pass in a YouTube URL and to generate a transcript of the audio