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    34 repositories

    • dfttk

      Public
      DFTTK is a Python package for automating VASP workflows and storing results in MongoDB.
      pythonmongodbvaspdensity-functional-theory
      Python
      •
      MIT License
      •6•10•6•0•Updated Nov 10, 2025Nov 10, 2025

    • 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•4•0•0•Updated Nov 10, 2025Nov 10, 2025

    • pyzentropy

      Public
      Python
      •
      Other
      •0•0•1•0•Updated Nov 6, 2025Nov 6, 2025

    • AMMap

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

    • ESPEI

      Public
      Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
      pythonmaterialsthermodynamicsmaterials-sciencecalphadpycalphad
      Python
      •
      MIT License
      •38•75•23•2•Updated Oct 28, 2025Oct 28, 2025

    • MaterialsMap

      Public
      MaterialsMap is Python package for mapping properties, manufacturing feasibility, and desirability. We focus on guiding materials design graphically while proving API to underlying methods.
      Python
      •
      MIT License
      •2•5•9•0•Updated Oct 27, 2025Oct 27, 2025

    • PyQAlloy

      Public
      PyQAlloy: Python tools for ensuring the Quality of Alloys data
      Python
      •
      MIT License
      •2•3•0•0•Updated Oct 27, 2025Oct 27, 2025

    • pySIPFENN

      Public
      Python python toolset for Structure-Informed Property and Feature Engineering with Neural Networks. It offers unique advantages through (1) effortless extensibility, (2) optimizations for ordered, dilute, and random atomic configurations, and (3) automated model tuning.
      materialsmaterials-informaticsfeaturizationcomputational-thermodynamicsmaterials-genomecomputational-materials-science
      Python
      •
      Other
      •5•25•3•1•Updated Sep 5, 2025Sep 5, 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•5•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
      •12•3•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
      •2•4•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
      •12•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
      •12•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
      •49•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 allow all members to occur in the contributors ensemble.
      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
      TeX
      •
      Creative Commons Attribution 4.0 International
      •19•13•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