Repositories list

• acid

  Public
  The AutoCorrelation Integral Drill (ACID) -- Dataset

  pythonpsddataset+ 11

  pythonpsddatasetacfstepuptypstautocorrelation-functionworfklowsystematic-validationautocorrelation-integral+ 4

  Python

  •1•2•3•1•Updated Mar 24, 2026Mar 24, 2026

• soapboxslide

  Public
  A Computational Soap Box Slide

  pythoneducationracing+ 6

  pythoneducationracingnumpyautogradscientific-computingmatplotlibsoapboxjax

  Python

  •

  GNU General Public License v3.0

  •0•2•0•0•Updated Mar 24, 2026Mar 24, 2026

• stacie

  Public
  Stable AutoCorrelation Integral Estimator

  open-sourcepsdmolecular-dynamics+ 17

  open-sourcepsdmolecular-dynamicsscientific-computingdata-analysisacfpost-processinguncertainty-quantificationlgplpython-package+ 10

  Python

  •

  GNU Lesser General Public License v3.0

  •6•17•0•0•Updated Mar 23, 2026Mar 23, 2026

• openmm-tutorial-msbs

  Public
  OpenMM tutorial for the MSBS course

  education

  education

  Jupyter Notebook

  •50•189•3•0•Updated Mar 19, 2026Mar 19, 2026

• optdesign

  Public
  Optimal Design (tutorial) with MaxVol algorithms

  Python

  •

  GNU Lesser General Public License v3.0

  •0•4•0•0•Updated Mar 19, 2026Mar 19, 2026

• acid-test

  Public
  The AutoCorrelation Integral Drill (ACID) -- Test Bench

  pythonworkflowpsd+ 11

  pythonworkflowpsddatasetacfpower-spectral-densitystepuptypstautocorrelation-functionsystematic-validation+ 4

  Python

  •0•1•0•0•Updated Mar 12, 2026Mar 12, 2026

• psiflow

  Public
  scalable molecular simulation

  machine-learningdftmolecular-dynamics+ 10

  machine-learningdftmolecular-dynamicspytorchquantum-chemistrytransfer-learningcp2kenhanced-samplingcoupled-clusterfree-energy-calculations+ 3

  Python

  •

  MIT License

  •15•141•13•3•Updated Mar 12, 2026Mar 12, 2026

• ThermoLIB

  Public
  ThermoLIB is a library for the construction, manipulation and post-processing of free energy surfaces from output of molecular simulations

  Jupyter Notebook

  •

  GNU General Public License v3.0

  •2•5•0•0•Updated Mar 11, 2026Mar 11, 2026

• copacof

  Public
  Python

  •

  MIT License

  •2•0•0•0•Updated Feb 19, 2026Feb 19, 2026

• chargedist

  Public
  Tutorial on charge equilibration, a.k.a electronegativity equalization

  Jupyter Notebook

  •

  Creative Commons Attribution Share Alike 4.0 International

  •0•2•0•0•Updated Dec 19, 2025Dec 19, 2025

• tinyff

  Public
  Minimalistic force-field implementation for teaching purposes

  Python

  •

  GNU General Public License v3.0

  •0•6•0•0•Updated Oct 18, 2025Oct 18, 2025

• sbc

  Public
  learned collective variables using smooth basin classification

  Python

  •

  MIT License

  •0•0•0•0•Updated Dec 22, 2024Dec 22, 2024

• transfermace

  Public
  Reference implementation of the transfer learning approach from 10.26434/chemrxiv-2024-zg9v6

  Python

  •

  MIT License

  •0•4•0•0•Updated Oct 25, 2024Oct 25, 2024

• molmod

  Public
  MolMod is a collection of molecular modelling tools for python.

  Python

  •

  GNU General Public License v3.0

  •23•60•8•3•Updated Feb 21, 2024Feb 21, 2024

• QuantumCourses

  Public
  Quantum mechanics related courses taught by the CMM

  Jupyter Notebook

  •4•1•0•0•Updated Nov 24, 2023Nov 24, 2023

• tamkin

  Public
  TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.

  Python

  •

  GNU General Public License v3.0

  •15•23•8•3•Updated Nov 20, 2023Nov 20, 2023

• QuickFF

  Public
  A Python code to quickly derive ab initio parameterized force fields.

  Python

  •

  GNU General Public License v3.0

  •15•44•7•1•Updated Nov 7, 2023Nov 7, 2023

• pyiron

  Public
  pyiron - an integrated development environment (IDE) for computational materials science.

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •55•0•0•0•Updated Sep 28, 2023Sep 28, 2023

• micmec

  Public
  MicMec, the first implementation of the micromechanical model, ever.

  simulationmolecular-dynamicscoarse-graining+ 1

  simulationmolecular-dynamicscoarse-grainingmetal-organic-frameworks

  Python

  •

  GNU General Public License v3.0

  •0•6•0•0•Updated Aug 24, 2023Aug 24, 2023

• gpxrdpy

  Public
  Python wrapper for PXRD pattern calculation based on pyobjcryst

  Python

  •

  GNU General Public License v3.0

  •1•4•0•0•Updated Aug 22, 2023Aug 22, 2023

• md-tracks

  Public archive
  MD-Tracks is a statistical analysis toolkit for molecular dynamics and monte carlo simulations.

  Python

  •

  GNU General Public License v3.0

  •2•9•0•0•Updated Apr 14, 2023Apr 14, 2023

• hipart

  Public archive
  HiPart is a program to analyze the electronic structure of molecules with fuzzy-atom partitioning methods.

  Python

  •

  GNU General Public License v3.0

  •3•2•0•0•Updated Apr 14, 2023Apr 14, 2023

• pysqa

  Public
  Simple queue adapter for Python

  Python

  •

  BSD 3-Clause "New" or "Revised" License

  •8•0•0•0•Updated Nov 7, 2022Nov 7, 2022

• pyiron-resources

  Public
  Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.

  Forth

  •6•0•0•0•Updated Oct 19, 2022Oct 19, 2022

• yaff

  Public
  Yaff is yet another force-field code

  Python

  •

  GNU General Public License v3.0

  •18•38•4•0•Updated Oct 6, 2022Oct 6, 2022

• Tutorial

  Public
  IPython tutorial notebooks for master students

  Jupyter Notebook

  •8•3•0•0•Updated Sep 13, 2021Sep 13, 2021

• DeltaCodesDFT

  Public
  Scripts needed to generate the Delta factor for two solid state DFT codes within the PBE formalism

  Python

  •

  GNU Lesser General Public License v2.1

  •5•7•1•0•Updated Apr 28, 2020Apr 28, 2020

• zeobuilder

  Public
  Zeobuilder is an extensible GUI-toolkit for molecular model construction.

  Python

  •

  GNU General Public License v3.0

  •10•13•0•0•Updated Feb 15, 2019Feb 15, 2019