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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 65 32

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 12 17

  3. dfttk dfttk 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 19 3

  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 9

  6. PyQAlloy PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    Python 2 1

Repositories

Showing 10 of 31 repositories
  • dfttk2 Public

    DFTTK is a Python package for automating VASP workflows and storing the relevant results on MongoDB.

    PhasesResearchLab/dfttk2’s past year of commit activity
    Python 6 0 4 2 Updated Sep 18, 2024
  • 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 2 CC0-1.0 1 0 0 Updated Sep 18, 2024
  • optimade-python-tools-mpdd Public Forked from Materials-Consortia/optimade-python-tools

    Tools for implementing and consuming OPTIMADE APIs in Python modified for MPDD Database deployment

    PhasesResearchLab/optimade-python-tools-mpdd’s past year of commit activity
    Python 2 MIT 42 0 0 Updated Sep 17, 2024
  • 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 Sep 13, 2024
  • 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 5 MIT 0 8 (1 issue needs help) 0 Updated Sep 13, 2024
  • 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 19 3 5 1 Updated Sep 2, 2024
  • 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 0 2 0 0 Updated Aug 15, 2024
  • ESPEI Public

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

    PhasesResearchLab/ESPEI’s past year of commit activity
    Python 65 MIT 32 21 0 Updated Aug 12, 2024
  • 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 9 0 0 Updated Jul 10, 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 Jun 18, 2024
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