Phases Research Lab
Research group lead by Dr. Zi-Kui Liu at The Pennsylvania State University.
Pennsylvania State University, University Park, PA
Pinned Repositories
AMMap
Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models
ARCHIVED-dfttk-20210211
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
dfttk
DFTTK is a Python package for automating VASP workflows and storing the relevant results on MongoDB.
dfttk-2021
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
ESPEI
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
ESPEI-datasets
Datasets to be used by ESPEI. CC-BY-4.0
MaterialsMap
MaterialsMap is Python package for mapping properties, manufacturing feasibility, and desirability. We focus on guiding materials design graphically while proving API to underlying methods.
PyQAlloy
PyQAlloy: Python tools for ensuring the Quality of Alloys data
pySIPFENN
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.
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.
Phases Research Lab's Repositories
PhasesResearchLab/nanograin
Implements a thermodynamic model developed by Darling et al. (Comput. Mater. Sci., vol. 84, pp. 255–266, 2014) to understand grain size stability in nano-sized alloys