DScribe: Library of descriptors for machine learning in materials science

DScribe is a software package for machine learning that provides popular feature transformations (“descriptors”) for atomistic materials simulations. DScribe accelerates the application of machine learning for atomistic property prediction by providing user-friendly, off-the-shelf descriptor implementations. The package currently contains implementations for Coulomb matrix, Ewald sum matrix, sine matrix, Many-body Tensor Representation (MBTR), Atom-centered Symmetry Function (ACSF) and Smooth Overlap of Atomic Positions (SOAP). Usage of the package is illustrated for two different applications: formation energy prediction for solids and ionic charge prediction for atoms in organic molecules. The package is freely available under the open-source Apache License 2.0.

Identifier
DOI https://doi.org/10.17632/vzrs8n8pk6.1
PID https://nbn-resolving.org/urn:nbn:nl:ui:13-tk-uy0c
Metadata Access https://easy.dans.knaw.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=oai:easy.dans.knaw.nl:easy-dataset:139327
Provenance
Creator Himanen, L
Publisher Data Archiving and Networked Services (DANS)
Contributor Lauri Himanen
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; License: http://www.apache.org/licenses/LICENSE-2.0; http://www.apache.org/licenses/LICENSE-2.0
OpenAccess true
Representation
Resource Type Dataset
Discipline Other