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  1. ESPEI ESPEI Public

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

    Python 97 44

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 16 19

  3. pySIPFENN pySIPFENN Public

    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,…

    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 15 6

Repositories

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  • ESPEI Public

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

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    PhasesResearchLab/ESPEI's past year of commit activity
    Python 97 MIT 44 17 2 Updated Nov 12, 2026
  • PublicationsList Public

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

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    PhasesResearchLab/PublicationsList's past year of commit activity
    Python 3 CC0-1.0 1 0 0 Updated Nov 10, 2026
  • MatSE580GuestLectures Public Forked from ShuangLin212/MatSE580GuestLectures

    Student Lectures on running and using pycalphad and ESPEI

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    PhasesResearchLab/MatSE580GuestLectures's past year of commit activity
    Jupyter Notebook 0 MIT 6 0 0 Updated Oct 30, 2026
  • crystALL Public

    Data-driven crystal structure prediction and ergodic candidate ensemble discovery beyond the convex hull, embracing structural diversity and compositional uncertainty. Under name `crystall-search` on PyPI.

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    PhasesResearchLab/crystALL's past year of commit activity
    Python 6 0 4 0 Updated Oct 30, 2026
  • AMMap Public

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

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    PhasesResearchLab/AMMap's past year of commit activity
    Jupyter Notebook 10 MIT 3 12 (1 issue needs help) 0 Updated Sep 10, 2026
  • pySIPFENN Public

    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.

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    PhasesResearchLab/pySIPFENN's past year of commit activity
    Python 24 6 4 2 Updated Jul 18, 2026
  • SoftwareProjects Public

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

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    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.

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    PhasesResearchLab/dfttk's past year of commit activity
    Python 15 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.

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    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.

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