Phases Research Lab

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

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Pennsylvania State University, University Park, PA
https://phaseslab.org
https://software.phaseslab.org
https://publications.phaseslab.org

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ESPEI ESPEI Public

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

Python 90 42
ESPEI-datasets ESPEI-datasets Public

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

TeX 15 19
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 24 6
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 4 13
AMMap AMMap Public

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

Jupyter Notebook 9 3
dfttk dfttk Public

DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.

Python 14 6

Repositories

Type Language Sort

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

PhasesResearchLab/ESPEI's past year of commit activity

Python 90 MIT 42 20 2 Updated Aug 10, 2026
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 3 CC0-1.0 1 0 0 Updated Jul 27, 2026
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 24 6 5 2 Updated Jul 18, 2026
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 Jun 15, 2026
dfttk Public
DFTTK automates VASP workflows and post-processing with a minimal, transparent approach.

PhasesResearchLab/dfttk's past year of commit activity

Python 14 MIT 6 5 0 Updated Jun 8, 2026
pyzentropy Public
A simple Python package that implements the recursion property of entropy for first-principles thermodynamic calculations.

PhasesResearchLab/pyzentropy's past year of commit activity

Python 6 MIT 0 0 0 Updated Jun 8, 2026
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 9 MIT 3 9 (1 issue needs help) 0 Updated Nov 4, 2025
MaterialsMap Public
MaterialsMap is Python package for mapping properties, manufacturing feasibility, and desirability. We focus on guiding materials design graphically while proving API to underlying methods.

PhasesResearchLab/MaterialsMap's past year of commit activity

Python 8 MIT 1 9 (1 issue needs help) 0 Updated Oct 27, 2025
PyQAlloy Public
PyQAlloy: Python tools for ensuring the Quality of Alloys data

PhasesResearchLab/PyQAlloy's past year of commit activity

Python 4 MIT 2 0 0 Updated Oct 27, 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 4 LGPL-3.0 13 0 1 Updated Jul 10, 2025