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    • acid

      Public
      The AutoCorrelation Integral Drill (ACID) -- Dataset
      Python
      Creative Commons Attribution Share Alike 4.0 International
      2240Updated Apr 15, 2026Apr 15, 2026
    • stacie

      Public
      Stable AutoCorrelation Integral Estimator
      Python
      GNU Lesser General Public License v3.0
      61710Updated Apr 5, 2026Apr 5, 2026
    • psiflow

      Public
      scalable molecular simulation
      Python
      MIT License
      15141102Updated Mar 30, 2026Mar 30, 2026
    • acid-test

      Public
      The AutoCorrelation Integral Drill (ACID) -- Test Bench
      Python
      Creative Commons Attribution Share Alike 4.0 International
      1100Updated Mar 30, 2026Mar 30, 2026
    • A Computational Soap Box Slide
      Python
      GNU General Public License v3.0
      0200Updated Mar 24, 2026Mar 24, 2026
    • OpenMM tutorial for the MSBS course
      Jupyter Notebook
      5018930Updated Mar 19, 2026Mar 19, 2026
    • optdesign

      Public
      Optimal Design (tutorial) with MaxVol algorithms
      Python
      GNU Lesser General Public License v3.0
      0400Updated Mar 19, 2026Mar 19, 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
      2500Updated Mar 11, 2026Mar 11, 2026
    • copacof

      Public
      Python
      MIT License
      2001Updated Feb 19, 2026Feb 19, 2026
    • Tutorial on charge equilibration, a.k.a electronegativity equalization
      Jupyter Notebook
      Creative Commons Attribution Share Alike 4.0 International
      0200Updated Dec 19, 2025Dec 19, 2025
    • tinyff

      Public
      Minimalistic force-field implementation for teaching purposes
      Python
      GNU General Public License v3.0
      0600Updated Oct 18, 2025Oct 18, 2025
    • sbc

      Public
      learned collective variables using smooth basin classification
      Python
      MIT License
      0000Updated Dec 22, 2024Dec 22, 2024
    • Reference implementation of the transfer learning approach from 10.26434/chemrxiv-2024-zg9v6
      Python
      MIT License
      0400Updated Oct 25, 2024Oct 25, 2024
    • molmod

      Public
      MolMod is a collection of molecular modelling tools for python.
      Python
      GNU General Public License v3.0
      236083Updated Feb 21, 2024Feb 21, 2024
    • Quantum mechanics related courses taught by the CMM
      Jupyter Notebook
      4100Updated 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
      152383Updated 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
      154471Updated 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
      55000Updated Sep 28, 2023Sep 28, 2023
    • micmec

      Public
      MicMec, the first implementation of the micromechanical model, ever.
      Python
      GNU General Public License v3.0
      0600Updated Aug 24, 2023Aug 24, 2023
    • gpxrdpy

      Public
      Python wrapper for PXRD pattern calculation based on pyobjcryst
      Python
      GNU General Public License v3.0
      1400Updated 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
      2900Updated 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
      3200Updated Apr 14, 2023Apr 14, 2023
    • pysqa

      Public
      Simple queue adapter for Python
      Python
      BSD 3-Clause "New" or "Revised" License
      8000Updated Nov 7, 2022Nov 7, 2022
    • Resource folder for pyiron - an integrated development environment (IDE) for computational materials science.
      Forth
      6000Updated Oct 19, 2022Oct 19, 2022
    • yaff

      Public
      Yaff is yet another force-field code
      Python
      GNU General Public License v3.0
      183840Updated Oct 6, 2022Oct 6, 2022
    • Tutorial

      Public
      IPython tutorial notebooks for master students
      Jupyter Notebook
      8300Updated Sep 13, 2021Sep 13, 2021
    • 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
      5910Updated Apr 28, 2020Apr 28, 2020
    • Zeobuilder is an extensible GUI-toolkit for molecular model construction.
      Python
      GNU General Public License v3.0
      101300Updated Feb 15, 2019Feb 15, 2019
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