Repositories list

• acid

  Public

  molmod/acid’s past year of commit activity
  The AutoCorrelation Integral Drill (ACID) -- Dataset

  pythonpsddataset+ 11

  pythonpsddatasetacfstepuptypstautocorrelation-functionworfklowsystematic-validationautocorrelation-integral+ 4

  Python

  •

  Creative Commons Attribution Share Alike 4.0 International

  •22 forks in molmod/acid•22 stars in molmod/acid•44 issues in molmod/acid•00 pull requests in molmod/acid•Updated Nov 13, 2026Nov 13, 2026

• git-tutorial

  Public

  molmod/git-tutorial’s past year of commit activity
  The CMM Git(Hub) tutorial

  Python

  •

  Creative Commons Attribution 4.0 International

  •44 forks in molmod/git-tutorial•33 stars in molmod/git-tutorial•00 issues in molmod/git-tutorial•00 pull requests in molmod/git-tutorial•Updated Nov 10, 2026Nov 10, 2026

• psiflow

  Public

  molmod/psiflow’s past year of commit activity
  scalable molecular simulation

  machine-learningdftmolecular-dynamics+ 10

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

  Python

  •

  MIT License

  •1616 forks in molmod/psiflow•144144 stars in molmod/psiflow•1313 issues in molmod/psiflow•33 pull requests in molmod/psiflow•Updated Nov 9, 2026Nov 9, 2026

• soapboxslide

  Public

  molmod/soapboxslide’s past year of commit activity
  A Computational Soap Box Slide

  pythoneducationracing+ 12

  pythoneducationracingphysicsnumpyautomatic-differentiationautogradteachingscientific-computingcomputational-physics+ 5

  Python

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  GNU General Public License v3.0

  •00 forks in molmod/soapboxslide•33 stars in molmod/soapboxslide•00 issues in molmod/soapboxslide•00 pull requests in molmod/soapboxslide•Updated Oct 28, 2026Oct 28, 2026

• famd-course

  Public

  molmod/famd-course’s past year of commit activity
  OpenMM tutorial for the course "Foundations and Applications of Molecular Dynamics"

  pythoneducationnotebook+ 4

  pythoneducationnotebookmolecular-dynamicsopenmmforce-fieldbiomolecular-simulation

  Jupyter Notebook

  •5050 forks in molmod/famd-course•204204 stars in molmod/famd-course•11 issue in molmod/famd-course•00 pull requests in molmod/famd-course•Updated Oct 24, 2026Oct 24, 2026

• CmmDFT

  Public

  molmod/CmmDFT’s past year of commit activity
  Python code to perform classical DFT simulations

  Python

  •

  GNU General Public License v3.0

  •00 forks in molmod/CmmDFT•22 stars in molmod/CmmDFT•00 issues in molmod/CmmDFT•00 pull requests in molmod/CmmDFT•Updated Oct 20, 2026Oct 20, 2026

• stacie

  Public

  molmod/stacie’s past year of commit activity
  STable AutoCorrelation Integral Estimator for time-correlated data

  open-sourcepsdmolecular-dynamics+ 15

  open-sourcepsdmolecular-dynamicsscientific-computingdata-analysisacfpost-processinguncertainty-quantificationpython-packagetransport-properties+ 8

  Python

  •

  GNU Lesser General Public License v3.0

  •66 forks in molmod/stacie•2121 stars in molmod/stacie•44 issues in molmod/stacie•00 pull requests in molmod/stacie•Updated Oct 12, 2026Oct 12, 2026

• tinyff

  Public

  molmod/tinyff’s past year of commit activity
  Minimalistic force-field implementation for teaching purposes

  Python

  •

  GNU General Public License v3.0

  •00 forks in molmod/tinyff•66 stars in molmod/tinyff•00 issues in molmod/tinyff•00 pull requests in molmod/tinyff•Updated Oct 2, 2026Oct 2, 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

  •22 forks in molmod/ThermoLIB•1212 stars in molmod/ThermoLIB•11 issue in molmod/ThermoLIB•11 pull request in molmod/ThermoLIB•Updated Sep 8, 2026Sep 8, 2026

• acid-test

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

  pythonworkflowpsd+ 11

  pythonworkflowpsddatasetacfpower-spectral-densitystepuptypstautocorrelation-functionsystematic-validation+ 4

  Python

  •

  Creative Commons Attribution Share Alike 4.0 International

  •22 forks in molmod/acid-test•11 star in molmod/acid-test•11 issue in molmod/acid-test•00 pull requests in molmod/acid-test•Updated Jun 30, 2026Jun 30, 2026

• optdesign

  Public
  Optimal Design (tutorial) with MaxVol algorithms

  Python

  •

  GNU Lesser General Public License v3.0

  •00 forks in molmod/optdesign•44 stars in molmod/optdesign•00 issues in molmod/optdesign•00 pull requests in molmod/optdesign•Updated Mar 19, 2026Mar 19, 2026

• copacof

  Public
  Python

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  MIT License

  •22 forks in molmod/copacof•00 stars in molmod/copacof•00 issues in molmod/copacof•11 pull request in molmod/copacof•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

  •00 forks in molmod/chargedist•22 stars in molmod/chargedist•00 issues in molmod/chargedist•00 pull requests in molmod/chargedist•Updated Dec 19, 2025Dec 19, 2025

• sbc

  Public
  learned collective variables using smooth basin classification

  Python

  •

  MIT License

  •00 forks in molmod/sbc•00 stars in molmod/sbc•00 issues in molmod/sbc•00 pull requests in molmod/sbc•Updated Dec 22, 2024Dec 22, 2024

• transfermace

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

  Python

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  MIT License

  •00 forks in molmod/transfermace•44 stars in molmod/transfermace•00 issues in molmod/transfermace•00 pull requests in molmod/transfermace•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

  •2323 forks in molmod/molmod•6060 stars in molmod/molmod•88 issues in molmod/molmod•33 pull requests in molmod/molmod•Updated Feb 21, 2024Feb 21, 2024

• QuantumCourses

  Public
  Quantum mechanics related courses taught by the CMM

  Jupyter Notebook

  •44 forks in molmod/QuantumCourses•11 star in molmod/QuantumCourses•00 issues in molmod/QuantumCourses•00 pull requests in molmod/QuantumCourses•Updated Nov 24, 2023Nov 24, 2023

• tamkin

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

  Python

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  GNU General Public License v3.0

  •1515 forks in molmod/tamkin•2323 stars in molmod/tamkin•99 issues in molmod/tamkin•33 pull requests in molmod/tamkin•Updated Nov 20, 2023Nov 20, 2023

• QuickFF

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

  Python

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  GNU General Public License v3.0

  •1515 forks in molmod/QuickFF•4343 stars in molmod/QuickFF•77 issues in molmod/QuickFF•11 pull request in molmod/QuickFF•Updated Nov 7, 2023Nov 7, 2023

• pyiron

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

  Python

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

  •5555 forks in molmod/pyiron•00 stars in molmod/pyiron•00 issues in molmod/pyiron•00 pull requests in molmod/pyiron•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

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  GNU General Public License v3.0

  •00 forks in molmod/micmec•66 stars in molmod/micmec•00 issues in molmod/micmec•00 pull requests in molmod/micmec•Updated Aug 24, 2023Aug 24, 2023

• gpxrdpy

  Public
  Python wrapper for PXRD pattern calculation based on pyobjcryst

  Python

  •

  GNU General Public License v3.0

  •11 fork in molmod/gpxrdpy•44 stars in molmod/gpxrdpy•00 issues in molmod/gpxrdpy•00 pull requests in molmod/gpxrdpy•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

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  GNU General Public License v3.0

  •22 forks in molmod/md-tracks•99 stars in molmod/md-tracks•00 issues in molmod/md-tracks•00 pull requests in molmod/md-tracks•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

  •33 forks in molmod/hipart•22 stars in molmod/hipart•00 issues in molmod/hipart•00 pull requests in molmod/hipart•Updated Apr 14, 2023Apr 14, 2023

• pysqa

  Public
  Simple queue adapter for Python

  Python

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

  •1010 forks in molmod/pysqa•00 stars in molmod/pysqa•00 issues in molmod/pysqa•00 pull requests in molmod/pysqa•Updated Nov 7, 2022Nov 7, 2022

• pyiron-resources

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

  Forth

  •66 forks in molmod/pyiron-resources•00 stars in molmod/pyiron-resources•00 issues in molmod/pyiron-resources•00 pull requests in molmod/pyiron-resources•Updated Oct 19, 2022Oct 19, 2022

• yaff

  Public
  Yaff is yet another force-field code

  Python

  •

  GNU General Public License v3.0

  •1818 forks in molmod/yaff•4141 stars in molmod/yaff•44 issues in molmod/yaff•00 pull requests in molmod/yaff•Updated Oct 6, 2022Oct 6, 2022

• Tutorial

  Public
  IPython tutorial notebooks for master students

  Jupyter Notebook

  •88 forks in molmod/Tutorial•33 stars in molmod/Tutorial•00 issues in molmod/Tutorial•00 pull requests in molmod/Tutorial•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

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  GNU Lesser General Public License v2.1

  •66 forks in molmod/DeltaCodesDFT•99 stars in molmod/DeltaCodesDFT•11 issue in molmod/DeltaCodesDFT•11 pull request in molmod/DeltaCodesDFT•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

  •1010 forks in molmod/zeobuilder•1313 stars in molmod/zeobuilder•00 issues in molmod/zeobuilder•00 pull requests in molmod/zeobuilder•Updated Feb 15, 2019Feb 15, 2019