Data and scripts from "Unsupervised learning for structure detection in plastically deformed crystals"

This documents contains the scripts and dataset used for the paper "Unsupervised learning for structure detection in plastically deformed crystals".

More precisely it contains 4 folders :

DumpForFigures : subfolder containing the atomic positions in .dump format (see lammps documentation) used for the article figures.

DumpForTraining : subfolder containing the atomic position in .dump format (see lammps documentation) used for training the autoencoder.

ScriptsToDetectStructuresFromDump : subfolder containing the script sused to detect the substructures of the system by combining autoencoder and clustering methods. This folder contains a readme with the details of the contents.

ScriptToGenerateDump : subfolder containing the scripts used to generate the atomic data with molecular dynamics. These data are then used to train the autoencoder. This folder contains a readme with the details of the contents.

REQUIREMENTS :

Lammps

Python3 with packages :

-numpy

-matplotlib

-pyscal

-sci-kit learn

-pytorch

-glob