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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 72 38

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 13 18

  3. dfttk-2021 dfttk-2021 Public

    Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.

    Python 15 15

  4. 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

  5. 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 11

  6. PyQAlloy PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    Python 3 2

Repositories

Showing 10 of 33 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 7 MIT 2 8 (1 issue needs help) 0 Updated May 10, 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 8 MIT 2 5 0 Updated Apr 30, 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 3 1 Updated Apr 25, 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 5 CC0-1.0 3 0 0 Updated Apr 18, 2025
  • YPHON Public Forked from yiwang62/YphonPackage

    YPHON is a package that calculates phonon properties using a mixed-space approach with force constants derived from VASP.

    PhasesResearchLab/YPHON’s past year of commit activity
    C 2 2 0 0 Updated Apr 12, 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 4 CC0-1.0 1 0 0 Updated Apr 8, 2025
  • PSU-MatSE419 Public
    PhasesResearchLab/PSU-MatSE419’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Apr 7, 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 72 MIT 38 22 1 Updated Mar 10, 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 11 0 1 Updated Dec 13, 2024
  • ULTERA-contribute-guest Public Forked from PhasesResearchLab/ULTERA-contribute

    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-guest’s past year of commit activity
    Python 0 LGPL-3.0 11 0 0 Updated Dec 11, 2024
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