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@PhasesResearchLab

Phases Research Lab

Research group lead by Dr. Zi-Kui Liu at The Pennsylvania State University.

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  1. ESPEI ESPEI Public

    Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

    Python 91 42

  2. ESPEI-datasets ESPEI-datasets Public

    Datasets to be used by ESPEI. CC-BY-4.0

    TeX 15 19

  3. pySIPFENN 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, …

    Python 24 6

  4. ULTERA-contribute 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 4 13

  5. AMMap AMMap Public

    Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models

    Jupyter Notebook 10 3

  6. dfttk dfttk Public

    DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.

    Python 14 6

Repositories

Showing 10 of 34 repositories
  • AMMap Public

    Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models

    PhasesResearchLab/AMMap's past year of commit activity
    Jupyter Notebook 10 MIT 3 10 (1 issue needs help) 0 Updated Sep 10, 2026
  • PublicationsList Public

    The curated list of Phases Research Lab / Zi-Kui Liu Group Publications, Books, Theses, and More

    PhasesResearchLab/PublicationsList's past year of commit activity
    Python 3 CC0-1.0 1 0 0 Updated Sep 10, 2026
  • ESPEI Public

    Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59

    PhasesResearchLab/ESPEI's past year of commit activity
    Python 91 MIT 42 20 2 Updated Sep 6, 2026
  • 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.

    PhasesResearchLab/pySIPFENN's past year of commit activity
    Python 24 6 5 2 Updated Jul 18, 2026
  • SoftwareProjects Public

    An index of all software our group members are working on! Deploys a website at:

    PhasesResearchLab/SoftwareProjects's past year of commit activity
    Ruby 4 CC0-1.0 3 0 0 Updated Jun 15, 2026
  • dfttk Public

    DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.

    PhasesResearchLab/dfttk's past year of commit activity
    Python 14 MIT 6 5 0 Updated Jun 8, 2026
  • pyzentropy Public

    A simple Python package that implements the recursion property of entropy for first-principles thermodynamic calculations.

    PhasesResearchLab/pyzentropy's past year of commit activity
    Python 6 MIT 0 0 0 Updated Jun 8, 2026
  • 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.

    PhasesResearchLab/MaterialsMap's past year of commit activity
    Python 8 MIT 1 9 (1 issue needs help) 0 Updated Oct 27, 2025
  • PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    PhasesResearchLab/PyQAlloy's past year of commit activity
    Python 4 MIT 2 0 0 Updated Oct 27, 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.

    PhasesResearchLab/ULTERA-contribute's past year of commit activity
    Python 4 LGPL-3.0 13 0 1 Updated Jul 10, 2025
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