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/ESPEI
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59
PhasesResearchLab/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.
PhasesResearchLab/dfttk-2021
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
PhasesResearchLab/ESPEI-datasets
Datasets to be used by ESPEI. CC-BY-4.0
PhasesResearchLab/ARCHIVED-dfttk-20210211
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.
PhasesResearchLab/dfttk
DFTTK is a Python package for automating VASP workflows and storing the relevant results on MongoDB.
PhasesResearchLab/AMMap
Additive Manufacturing Mapping of Compositional Spaces with Thermodynamic, Analytical, and Artificial Intelligence Models
PhasesResearchLab/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.
PhasesResearchLab/MHDB
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/prlworkflows
High-throughput workflows and scripts for the Phases Research Lab with atomate
PhasesResearchLab/SoftwareProjects
An index of all software our group members are working on! Deploys a website at:
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.
PhasesResearchLab/optimade-python-tools-mpdd
Tools for implementing and consuming OPTIMADE APIs in Python modified for MPDD Database deployment
PhasesResearchLab/projects-template
A neat template for creating an index of all projects your group is working on! Contributions can be done from web interface to keep the energy barrier low and allow all members to occur in the contributors ensemble.
PhasesResearchLab/PSU-MatSE580-2020
PhasesResearchLab/PublicationsList
The curated list of Phases Research Lab / Zi-Kui Liu Group Publications, Books, Theses, and More
PhasesResearchLab/PyQAlloy
PyQAlloy: Python tools for ensuring the Quality of Alloys data
PhasesResearchLab/scheil-solidification-ti64-invar
PhasesResearchLab/ZentropyChapter
Staging repository for contributions on Zentropy to the upcoming MGF Open Textbook on Thermodynamics
PhasesResearchLab/2018-CALPHAD-Workshop
PhasesResearchLab/dfttk_example
PhasesResearchLab/prl-onboard
Phases Research Lab Onboarding
PhasesResearchLab/PSU-MatSE410
PhasesResearchLab/pySIPFENN-workshop-Feb2023
pySIPFENN repository trimmed to cover only the Feb 2023 workshop material.
PhasesResearchLab/ClassResources
An index of all class resources our group members are involved in! Deploys a website at:
PhasesResearchLab/espei-constructor
Build and deploy native installers of Anaconda with ESPEI and pycalphad for Windows, macOS and Linux
PhasesResearchLab/ESPEI-unary-refstate-skeleton
Skeleton code for making packages that provide custom unary reference states.
PhasesResearchLab/popparsing
Parser for thermodynamic data stored in POP files.
PhasesResearchLab/staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
PhasesResearchLab/YPHON
YPHON is a package that calculates phonon properties using a mixed-space approach with force constants derived from VASP.