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    34 repositories

    • dfttk

      Public
      DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.
      pythonmongodbvasp
      pythonmongodbvaspdensity-functional-theory
      Python
      •
      MIT License
      •6•13•5•0•Updated Apr 14, 2026Apr 14, 2026

    • ESPEI

      Public
      Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
      pythonmaterialsthermodynamics
      pythonmaterialsthermodynamicsmaterials-sciencecalphadpycalphad
      Python
      •
      MIT License
      •39•81•23•2•Updated Apr 13, 2026Apr 13, 2026

    • PublicationsList

      Public
      The curated list of Phases Research Lab / Zi-Kui Liu Group Publications, Books, Theses, and More
      Python
      •
      Creative Commons Zero v1.0 Universal
      •1•3•0•0•Updated Mar 26, 2026Mar 26, 2026

    • pyzentropy

      Public
      A simple Python package that implements the recursion property of entropy for first-principles thermodynamic calculations.
      Python
      •
      MIT License
      •0•2•0•0•Updated Mar 3, 2026Mar 3, 2026

    • pySIPFENN

      Public
      Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibi…
      materialsmaterials-informaticsfeaturization
      materialsmaterials-informaticsfeaturizationcomputational-thermodynamicsmaterials-genomecomputational-materials-science
      Python
      •
      Other
      •5•24•5•1•Updated Jan 20, 2026Jan 20, 2026

    • AMMap

      Public
      Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models
      path-planningartificial-intelligencecracking
      path-planningartificial-intelligencecrackinggraph-representationfgmadditive-manufacturingcalphadheacomputational-thermodynamicsmaterials-discovery
      Jupyter Notebook
      •
      MIT License
      •4•8•9•0•Updated Nov 4, 2025Nov 4, 2025

    • MaterialsMap

      Public
      MaterialsMap is Python package for mapping properties, manufacturing feasibility, and desirability. We focus on guiding materials design graphically while provi…
      Python
      •
      MIT License
      •2•6•9•0•Updated Oct 27, 2025Oct 27, 2025

    • PyQAlloy

      Public
      PyQAlloy: Python tools for ensuring the Quality of Alloys data
      Python
      •
      MIT License
      •2•4•0•0•Updated Oct 27, 2025Oct 27, 2025

    • SoftwareProjects

      Public
      An index of all software our group members are working on! Deploys a website at:
      Ruby
      •
      Creative Commons Zero v1.0 Universal
      •3•4•0•0•Updated Aug 19, 2025Aug 19, 2025

    • ULTERA-contribute

      Public
      A template repository for contributing to the ULTERA Database. Simply (1) fork it, (2) fill out the template, and (3) let us know the link.
      Python
      •
      GNU Lesser General Public License v3.0
      •13•4•0•1•Updated Jul 10, 2025Jul 10, 2025

    • YPHON

      Public
      YPHON is a package that calculates phonon properties using a mixed-space approach with force constants derived from VASP.
      C
      •4•3•0•0•Updated Apr 12, 2025Apr 12, 2025

    • PSU-MatSE419

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Apr 7, 2025Apr 7, 2025

    • ULTERA-contribute-guest

      Public
      A template repository for contributing to the ULTERA Database. Simply (1) fork it, (2) fill out the template, and (3) let us know the link.
      Python
      •
      GNU Lesser General Public License v3.0
      •13•0•0•0•Updated Dec 11, 2024Dec 11, 2024

    • ULTERA-contribute-testing

      Public
      A template repository for contributing to the ULTERA Database. Simply (1) fork it, (2) fill out the template, and (3) let us know the link.
      Python
      •
      GNU Lesser General Public License v3.0
      •13•0•0•0•Updated Dec 2, 2024Dec 2, 2024

    • optimade-python-tools-mpdd

      Public
      Tools for implementing and consuming OPTIMADE APIs in Python modified for MPDD Database deployment
      Python
      •
      MIT License
      •50•2•0•0•Updated Sep 17, 2024Sep 17, 2024

    • ZentropyChapter

      Public
      Staging repository for contributions on Zentropy to the upcoming MGF Open Textbook on Thermodynamics
      0•1•0•0•Updated Feb 16, 2024Feb 16, 2024

    • dfttk-2021

      Public
      Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
      Python
      •
      MIT License
      •14•16•3•2•Updated Nov 17, 2023Nov 17, 2023

    • ClassResources

      Public
      An index of all class resources our group members are involved in! Deploys a website at:
      Ruby
      •
      Creative Commons Zero v1.0 Universal
      •3•0•0•0•Updated Nov 13, 2023Nov 13, 2023

    • projects-template

      Public template
      A neat template for creating an index of all projects your group is working on! Contributions can be done from web interface to keep the energy barrier low and …
      Ruby
      •
      Creative Commons Zero v1.0 Universal
      •3•2•0•0•Updated Sep 20, 2023Sep 20, 2023

    • pySIPFENN-workshop-Feb2023

      Public
      pySIPFENN repository trimmed to cover only the Feb 2023 workshop material.
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •5•1•0•0•Updated Mar 2, 2023Mar 2, 2023

    • ESPEI-datasets

      Public
      Datasets to be used by ESPEI. CC-BY-4.0
      thermodynamicscalphad
      thermodynamicscalphad
      TeX
      •
      Creative Commons Attribution 4.0 International
      •18•14•6•1•Updated Oct 9, 2021Oct 9, 2021

    • dfttk_example

      Public
      Gnuplot
      •4•1•0•0•Updated Sep 20, 2021Sep 20, 2021

    • PSU-MatSE410

      Public
      Jupyter Notebook
      •3•1•0•0•Updated Mar 31, 2021Mar 31, 2021

    • ARCHIVED-dfttk-20210211

      Public archive
      Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
      Python
      •
      MIT License
      •6•10•4•0•Updated Feb 11, 2021Feb 11, 2021

    • PSU-MatSE580-2020

      Public
      Jupyter Notebook
      •3•2•0•0•Updated Nov 14, 2020Nov 14, 2020

    • ESPEI-unary-refstate-skeleton

      Public
      Skeleton code for making packages that provide custom unary reference states.
      Python
      •
      MIT License
      •0•0•1•0•Updated Jul 21, 2020Jul 21, 2020

    • scheil-solidification-ti64-invar

      Public
      Jupyter Notebook
      •
      MIT License
      •0•3•1•0•Updated Jan 29, 2020Jan 29, 2020

    • espei-constructor

      Public
      Build and deploy native installers of Anaconda with ESPEI and pycalphad for Windows, macOS and Linux
      PowerShell
      •
      MIT License
      •0•0•1•0•Updated Dec 2, 2019Dec 2, 2019

    • 2018-CALPHAD-Workshop

      Public
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Jan 7, 2019Jan 7, 2019

    • popparsing

      Public
      Parser for thermodynamic data stored in POP files.
      Python
      •
      MIT License
      •1•1•0•0•Updated Sep 18, 2018Sep 18, 2018
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