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abinit

The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.

ase.jl

Julia Bindings for Atomic Simulation Environment

atomsio.jl

Standard input/output package for AtomsBase-compatible structures

awesome-materials-informatics

Curated list of known efforts in materials informatics

awesome-self-driving-labs

A curated list of self-driving laboratories that combine hardware automation and artificial intelligence to accelerate scientific discovery.

bestpractices

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

bibtex-biber-action

Check .bib file using biber

bloom-fine-tuning

Finetune BLOOM

coauthors

Generate a DataFrame or file of coauthors for proposals

crashcoursescmaterials

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

doi2bibtex.jl

hermes.jl

An inline AI messenger for Pluto.jl notebooks

howtosovito

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

interatomicpotentials.jl

Contains methods and types for a variety interatomic potentials.

juliapkgcitations

BibTeX file for popular Julia Packages

jupyternotebooks

Collection of Jupyter notebooks with no specific focus

kmcnotes

Kinetic Monte Carlo Notes

lammps.jl

matgl

Graph deep learning library for materials

mdjulia

Code to calculate bond-angle distribution from molecular dynamics simulations

naivepolycrys

Generate, naively, an atomic polycrystalline sample.

numericalmethods.jl

Julia implemented algorithms as described in the book Numerical Methods, L. V. Fausett , 2003 ISBN 0-13-031400-5

periodictable.jl

Periodic Table for Julians! :fire:

plutonotebookblogging

Blogging using Pluto.jl notebooks.

plutonotebooktemplates

Leverage featured notebook approach for my notebook templates

plutotopkg.jl

A simple utility to convert Pluto.jl notebooks to Julia project/package folder.

polycrysgen

Generate Multiphase Polycrystalline LAMMPS data files using Atomsk and ASE

quantumcomputingproblemssolutions

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

quickfitsnap

An attempt to fit ab-initio materials database (e.g. Materials Project) results to FitSNAP potential.

randomonium

My eclectic mix of code and notebooks for experimentation and exploration