Skip to content
@PhasesResearchLab

Phases Research Lab

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

Pinned Loading

  1. ESPEI Public

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

    Python 72 37

  2. ESPEI-datasets Public

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

    TeX 12 18

  3. dfttk-2021 Public

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

    Python 14 15

  4. 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 23 4

  5. 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 Public

    PyQAlloy: Python tools for ensuring the Quality of Alloys data

    Python 3 1

Repositories

Showing 10 of 33 repositories
  • dfttk Public

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

    Python 8 MIT 1 5 0 Updated Apr 22, 2025
  • SoftwareProjects Public

    An index of all software our group members are working on! Deploys a website at:

    Ruby 5 CC0-1.0 3 0 0 Updated Apr 18, 2025
  • AMMap Public

    Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models

    Jupyter Notebook 7 MIT 1 8 (1 issue needs help) 0 Updated Apr 14, 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.

    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

    Python 4 CC0-1.0 1 0 0 Updated Apr 8, 2025
  • PSU-MatSE419 Public
    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

    Python 72 MIT 37 22 0 Updated Mar 10, 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.

    Python 23 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.

    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.

    Python 0 LGPL-3.0 11 0 0 Updated Dec 11, 2024
View all repositories

Top languages

Loading…

Most used topics

Loading…