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I'm a PhD candidate in Dr. Alejandro Strachan’s lab at Purdue University. My research interests include high-throughput density functional theory, semi-supervised machine learning, and 2D materials.

Kat Nykiel's Projects

code-assist-workshop icon code-assist-workshop

This workshop will teach students how to use large language models as coding assistants through web-based chatbots, editor-integrated chatbots, and a langchain-based system hosted on nanoHUB

crystal-viewer icon crystal-viewer

An (eventual) VSCode extension to view VASP, CIF, and Quantum ESPRESSO input crystal structures

doc2md icon doc2md

bidirectional conversion of docx <-> markdown

docs icon docs

rtd documentation for projects

elastic-dft-qe icon elastic-dft-qe

a nanoHUB tool for the calculation of elastic constants with quantum espresso

gnn-gui icon gnn-gui

A visualization tool for graph neural networks in materials science

kat icon kat

a collection of helpful scripts for high-throughput dft

vasp_ingestor icon vasp_ingestor

Convert an atomate2 TaskDocument of VASP data to an interpretable set of features

vsco-tero icon vsco-tero

an unholy blend of vscode and zotero for literature review

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