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    14 repositories

    • calphy

      Public
      A Python library and command line interface for automated free energy calculations
      molecular-dynamicslammpsfree-energyfree-energy-calculationsinteratomic-potentialsthermodynamic-calculations
      Python
      •
      Other
      •21•70•11•0•Updated Oct 31, 2024Oct 31, 2024

    • python-ace

      Public
      C++
      •
      Other
      •18•70•17•3•Updated Oct 31, 2024Oct 31, 2024

    • Kanapy

      Public
      Kanapy is a python package for generating three-dimensional synthetic polycrystals based on characteristic microstructural features.
      microstructure-generator
      HTML
      •
      GNU Affero General Public License v3.0
      •8•29•3•0•Updated Oct 27, 2024Oct 27, 2024

    • grace-tensorpotential

      Public
      GRACE models and gracemaker (as implemented in TensorPotential package)
      Python
      •
      Other
      •0•7•0•0•Updated Oct 17, 2024Oct 17, 2024

    • TensorPotential

      Public
      TensorFlow based interface for ML potentials development, fitting and evaluation
      Python
      •
      Other
      •4•10•0•1•Updated Sep 12, 2024Sep 12, 2024

    • lammps-user-pace

      Public
      C++
      •
      Other
      •10•25•1•2•Updated Sep 11, 2024Sep 11, 2024

    • pyLabFEA

      Public
      Python Laboratory for Finite Element Analysis
      machine-learningjupyter-notebooksfinite-element-analysiselastic-plastic-materials
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •20•3•0•0•Updated May 1, 2024May 1, 2024

    • strucscan

      Public
      A lightweight python-based framework for high-throughput material simulation
      Python
      •
      GNU General Public License v3.0
      •3•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•2•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
      •1•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
      •0•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
      •1•1•0•0•Updated Jun 7, 2021Jun 7, 2021

    • pyLabDD

      Public
      Python Laboratory for Dislocation Dynamics
      jupyter-notebooksdislocation-dynamics
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •9•1•0•0•Updated Jan 27, 2021Jan 27, 2021