This repository hosts the scripts necessary to reproduce all of the results from the accompanying the journal publication:
"A data-centric framework for crystal structure identification in atomistic simulations using machine learning"
Heejung Chung, Rodrigo Freitas, Gowoon Cheon, Evan Reed
Physical Review Materials (2022)
The benchmark data set can be found here.
Requirements: In order to run the scripts contained here you will need to install Ovito, numpy, scipy, matplotlib, scikit-learn, Multicore-TSNE, and LAMMPS.