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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 77 38

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 14 18

  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 5

  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 3 12

  5. AMMap AMMap Public

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

    Jupyter Notebook 8 4

  6. dfttk dfttk Public

    DFTTK is a Python package for automating VASP workflows and storing results in MongoDB.

    Python 11 6

Repositories

Showing 10 of 34 repositories
  • pyzentropy Public
    PhasesResearchLab/pyzentropy’s past year of commit activity
    Roff 0 0 2 0 Updated Dec 27, 2025
  • 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 Dec 22, 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.

    PhasesResearchLab/pySIPFENN’s past year of commit activity
    Python 24 5 5 1 Updated Dec 19, 2025
  • ESPEI Public

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

    PhasesResearchLab/ESPEI’s past year of commit activity
    Python 77 MIT 38 23 2 Updated Dec 15, 2025
  • dfttk Public

    DFTTK is a Python package for automating VASP workflows and storing results in MongoDB.

    PhasesResearchLab/dfttk’s past year of commit activity
    Python 11 MIT 6 6 0 Updated Dec 10, 2025
  • 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 8 MIT 4 8 (1 issue needs help) 0 Updated Nov 4, 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.

    PhasesResearchLab/MaterialsMap’s past year of commit activity
    Python 5 MIT 2 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 3 MIT 2 0 0 Updated Oct 27, 2025
  • 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 Aug 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.

    PhasesResearchLab/ULTERA-contribute’s past year of commit activity
    Python 3 LGPL-3.0 12 0 1 Updated Jul 10, 2025
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