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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 70 37

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 12 18

  3. dfttk-2021 dfttk-2021 Public

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

    Python 14 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 21 4

  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 10

  6. PyQAlloy PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    Python 2 1

Repositories

Showing 10 of 33 repositories
  • dfttk Public

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

    PhasesResearchLab/dfttk’s past year of commit activity
    Roff 6 MIT 1 5 0 Updated Apr 3, 2025
  • PSU-MatSE419 Public
    PhasesResearchLab/PSU-MatSE419’s past year of commit activity
    Jupyter Notebook 1 MIT 0 0 0 Updated Apr 1, 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 Mar 26, 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 70 MIT 37 22 0 Updated Mar 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 7 MIT 1 8 (1 issue needs help) 0 Updated Mar 7, 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 Mar 6, 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 21 4 3 1 Updated Mar 6, 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 10 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 10 0 0 Updated Dec 11, 2024
  • PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    PhasesResearchLab/PyQAlloy’s past year of commit activity
    Python 2 MIT 1 0 0 Updated Dec 11, 2024
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