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.
Lauri Himanen, Marc O.J. Jäger, Eiaki V. Morooka, Filippo Federici Canova, Yashasvi S. Ranawat, David Z. Gao, Patrick Rinke, Adam S. Foster, DScribe: Library of descriptors for machine learning in materials science, Computer Physics Communications, Volume 247, 2020, 106949, ISSN 0010-4655, https://doi.org/10.1016/j.cpc.2019.106949.
Python, Library, Machine Learning, Descriptor,
Curator: eowre