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    25 repositories

    • calphy

      Public
      A Python library and command line interface for automated free energy calculations
      molecular-dynamicslammpsfree-energy
      molecular-dynamicslammpsfree-energyfree-energy-calculationsinteratomic-potentialsthermodynamic-calculations
      Python
      •
      Other
      •26•88•19•0•Updated Mar 15, 2026Mar 15, 2026

    • OpenPhase

      Public
      C++
      •
      GNU General Public License v3.0
      •10•21•0•0•Updated Mar 13, 2026Mar 13, 2026

    • amstools

      Public
      Atomistic Modelling and Simulations tools from ICAMS, Ruhr University Bochum
      Jupyter Notebook
      •
      Other
      •1•2•1•0•Updated Mar 9, 2026Mar 9, 2026

    • microstructure-workflows

      Public
      Workflows for NFDI MatWerk IUC07
      Jupyter Notebook
      •0•1•0•0•Updated Mar 6, 2026Mar 6, 2026

    • grace-tensorpotential

      Public
      GRACE models and gracemaker (as implemented in TensorPotential package)
      Python
      •
      Other
      •10•87•11•1•Updated Mar 6, 2026Mar 6, 2026

    • calphy-tutorial

      Public
      Tutorial for calphy at MLIP fits 2026
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Mar 5, 2026Mar 5, 2026

    • grace-tutorial

      Public
      Tutorial materials for GRACE
      Jupyter Notebook
      •2•2•1•0•Updated Mar 4, 2026Mar 4, 2026

    • Kanapy

      Public
      Kanapy is a python package for generating three-dimensional synthetic polycrystals based on characteristic microstructural features.
      microstructure-generator
      microstructure-generator
      Python
      •
      GNU Affero General Public License v3.0
      •14•40•4•0•Updated Mar 1, 2026Mar 1, 2026

    • python-ace

      Public
      C++
      •
      Other
      •26•104•28•4•Updated Feb 23, 2026Feb 23, 2026

    • damask_python

      Public
      Python
      •
      Other
      •0•0•0•0•Updated Feb 14, 2026Feb 14, 2026

    • OPView

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Feb 13, 2026Feb 13, 2026

    • lammps-user-pace

      Public
      C++
      •
      Other
      •16•31•3•3•Updated Feb 9, 2026Feb 9, 2026

    • V-Fe-bilayer-Tension-Compression

      Public
      Molecular dynamics study of mechanical behavior of V-Fe bilayer with LAMMPS
      GNU General Public License v3.0
      •0•0•0•0•Updated Dec 23, 2025Dec 23, 2025

    • pyLabFEA

      Public
      Python Laboratory for Finite Element Analysis
      machine-learningjupyter-notebooksfinite-element-analysis
      machine-learningjupyter-notebooksfinite-element-analysiselastic-plastic-materials
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •24•4•0•0•Updated Sep 18, 2025Sep 18, 2025

    • Crystal_Plasticity_UMAT

      Public
      Fortran
      •
      GNU Affero General Public License v3.0
      •4•5•1•0•Updated Sep 11, 2025Sep 11, 2025

    • kanapy-mtex

      Public
      Kanapy branch using MTEX library for analysis of EBSD maps
      MATLAB
      •
      GNU Affero General Public License v3.0
      •1•1•0•0•Updated Aug 30, 2025Aug 30, 2025

    • pyLabDD

      Public
      Python Laboratory for Dislocation Dynamics
      jupyter-notebooksdislocation-dynamics
      jupyter-notebooksdislocation-dynamics
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •11•1•0•0•Updated Aug 27, 2025Aug 27, 2025

    • damask_local

      Public
      Jupyter Notebook
      •2•0•0•0•Updated Jul 20, 2025Jul 20, 2025

    • TensorPotential

      Public
      TensorFlow based interface for ML potentials development, fitting and evaluation
      Python
      •
      Other
      •9•13•2•1•Updated Sep 12, 2024Sep 12, 2024

    • strucscan

      Public
      A lightweight python-based framework for high-throughput material simulation
      Python
      •
      GNU General Public License v3.0
      •4•6•0•0•Updated Nov 28, 2022Nov 28, 2022

    • BOPcat

      Public
      A python package for parametrizing and testing bond-order potentials and tight-binding models
      Python
      •
      GNU General Public License v3.0
      •2•3•1•0•Updated Jul 11, 2022Jul 11, 2022

    • xfeat

      Public
      Coupling of atomistic and XFEM regions: Study dislocations with atomic precision under well-defined mechanical boundary conditions
      C
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Mar 23, 2022Mar 23, 2022

    • pyace-lite

      Public
      Limited-functionality version of pyace, including pacemaker
      C++
      •
      GNU General Public License v3.0
      •1•1•0•0•Updated Feb 6, 2022Feb 6, 2022

    • structdb-restapi

      Public
      Simple REST API interface to atomistictools.org website/database
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •1•2•0•0•Updated Oct 19, 2021Oct 19, 2021

    • MoNbTaW-phases

      Public
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•1•0•0•Updated Jun 7, 2021Jun 7, 2021