Demo for the debye model calculations.

Let your Claude able to think

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

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

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

Software for writing protocols and running them on the Opentrons Flex and Opentrons OT-2

Generally Applicable Atomic-Charge Dependent London Dispersion Correction

A lightweight package for generating visually distinct colours.

This is the refractory elements thermodynamic database contains CR_HF_MO_NB_TA_TI_V_W_ZR

nim Composition Space Optimization is a high-performance tool leveraging metaprogramming to implement several methods for selecting components (data dimensions) in compositional datasets, as to opt…

The curated list of Phases Research Lab / Zi-Kui Liu Group Publications, Books, Theses, and More

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, …

Staging repository for contributions on Zentropy to the upcoming MGF Open Textbook on Thermodynamics

[playing around for now] One stop solution for getting material properties with ML models while contributing to a community database.

MPDD Calculator for Atomistic Line Graph Neural Network Deployment

NIM simPLEX: A concise scientific Nim library (with CLI and Python binding) providing samplings, uniform grids, and traversal graphs in compositional (simplex) spaces.

VS Code Language Extension provides syntax highlighting for the Thermodynamic DataBase (TDB) files used in the CALPHAD community to describe thermodynamic models of properties of materials.

Two guest lectures for MatSE580 at PSU to cover basics of (1) materials data manipulation, (2) storage, and (3) running ML methods on them.