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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 34

  2. ESPEI-datasets ESPEI-datasets Public

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

    TeX 12 17

  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 20 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
  • dfttk Public

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

    PhasesResearchLab/dfttk’s past year of commit activity
    Python 6 0 7 0 Updated Nov 21, 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 Nov 20, 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 20 3 4 1 Updated Nov 15, 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 4 CC0-1.0 1 0 0 Updated Nov 14, 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 Nov 8, 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 Oct 17, 2024
  • MHDB Public

    MHDB is a comprehensive suite designed to facilitate thermodynamic calculations and provide shared access to thermodynamic databases related to Metal Hydrides for H2 storage.

    PhasesResearchLab/MHDB’s past year of commit activity
    Jupyter Notebook 4 MIT 1 4 0 Updated Sep 23, 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 44 0 0 Updated Sep 17, 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 2 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 34 22 0 Updated Aug 12, 2024
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