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@PhasesResearchLab

Phases Research Lab

Research group lead by Dr. Zi-Kui Liu at The Pennsylvania State University.

Pinned

  1. ESPEI ESPEI Public

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

    Python 64 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 8

  6. PyQAlloy PyQAlloy Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    Python 2 1

Repositories

Showing 10 of 31 repositories
  • 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 4 0 Updated Aug 23, 2024
  • 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 5 0 2 1 Updated Aug 23, 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 Aug 22, 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 64 MIT 32 21 0 Updated Aug 12, 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 4 (1 issue needs help) 0 Updated Aug 9, 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 1 3 Updated Aug 9, 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 8 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
  • 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 3 MIT 1 4 0 Updated Jun 5, 2024
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