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ESPEI
Fitting thermodynamic models with pycalphad - https://doi.org/10.1557/mrc.2019.59pySIPFENN
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.dfttk
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.ESPEI-datasets
Datasets to be used by ESPEI. CC-BY-4.0ARCHIVED-dfttk-20210211
Density functional theory workflows for finite temperature thermodynamics based on atomate workflows.dfttk2
DFTTK is a Python package for automating VASP workflows and storing the relevant results on MongoDB.SoftwareProjects
An index of all software our group members are working on! Deploys a website at: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.ZentropyChapter
Staging repository for contributions on Zentropy to the upcoming MGF Open Textbook on ThermodynamicsULTERA-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.scheil-solidification-ti64-invar
nanograin
Implements a thermodynamic model developed by Darling et al. (Comput. Mater. Sci., vol. 84, pp. 255β266, 2014) to understand grain size stability in nano-sized alloysPyQAlloy
PyQAlloy: Python tools for ensuring the Quality of Alloys datadfttk_example
2018-CALPHAD-Workshop
PSU-MatSE580-2020
PSU-MatSE410
prl-onboard
Phases Research Lab OnboardingLove Open Source and this site? Check out how you can help us