DScribe¶

Description¶

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¶

HPC_DSCRIBE_DIR - installation directory
HPC_DSCRIBE_BIN - executable directory

Additional Usage Information¶

This is a GUI software. Please visit our GUI Programs Help Page for more detailed information.

Citation¶

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

Himanen, L., Jäger, M. O. J., Morooka, E. V., Canova, F. F., Ranawat, Y. S., Gao, D. Z., Rinke, P., & Foster, A. S. (2020). DScribe: Library of descriptors for machine learning in materials science. Computer Physics Communications, 247, 106949. https://doi.org/10.1016/j.cpc.2019.106949

Categories¶

machine_learning