Repositories list

• QC

  Public
  Code to calculate quantum capacitance from density of states

  Python

  •

  MIT License

  •44 forks•33 stars•00 issues•00 pull requests•Updated May 11, 2026May 11, 2026

• dofulator

  Public
  Degrees of freedom calculator for rigid and semi-rigid molecules

  molecular-dynamicstemperaturedegrees-of-freedom+ 1

  molecular-dynamicstemperaturedegrees-of-freedommolecular-dynamics-analysis

  C

  •

  Mozilla Public License 2.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 12, 2026Jan 12, 2026

• cp2k

  Public
  Quantum chemistry and solid state physics software package

  Fortran

  •

  GNU General Public License v2.0

  •496496 forks•00 stars•00 issues•00 pull requests•Updated Jan 7, 2026Jan 7, 2026

• pytf-web

  Public
  Web interface to basic PyThinFilm simulations for educational purposes.

  Rust

  •

  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Nov 26, 2025Nov 26, 2025

• lammps

  Public
  Public development project of the LAMMPS MD software package

  C++

  •

  GNU General Public License v2.0

  •2k2k forks•00 stars•00 issues•33 pull requests•Updated Mar 19, 2025Mar 19, 2025

• scsc-qchem

  Public
  QChem notebook for school demonstrations

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •22 forks•00 stars•00 issues•11 pull request•Updated Jul 1, 2024Jul 1, 2024

• Beamer_UQ_Template

  Public template
  A UQ theme for the Beamer LaTeX package

  TeX

  •00 forks•00 stars•00 issues•00 pull requests•Updated Nov 22, 2023Nov 22, 2023

• NEMD_workshop_2023

  Public
  Jupyter Notebook

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 11, 2023Sep 11, 2023

• QtNEMD

  Public
  Interactive graphical frontend for NEMD calculations

  pythonqtfortran+ 1

  pythonqtfortranmolecular-dynamics

  Python

  •

  GNU General Public License v3.0

  •00 forks•00 stars•55 issues•00 pull requests•Updated Jul 18, 2023Jul 18, 2023

• CTCMS-UQ.github.io

  Public
  Reference manuals and tutorials by the Centre for Theoretical and Computational Molecular Science

  Gnuplot

  •00 forks•11 star•00 issues•00 pull requests•Updated Mar 31, 2023Mar 31, 2023