DScribe

Description

dscribe website

DScribe is a Python package for transforming atomic structures into fixed-size numerical fingerprints. These fingerprints are often called “descriptors” and they can be used in various tasks, including machine learning, visualization, similarity analysis, etc.

Environment Modules

Run module spider dscribe to find out what environment modules are available for this application.

Environment Variables

Additional Usage Information

This is a GUI software. Follow the instructions at our GUI Programs Help Page.

Basic usage:

module load gui
launch_gui_session --module saoimageds9 -e ds9

Connect with xpra locally using the xpra command

xpra attach ssh:jdoe@i111a-s222.rc.ufl.edu:3713

Citation

If you publish research that uses DScribe you have to cite it as follows:

DScribe: Library of descriptors for machine learning in materials science

Categories

machine_learning