Computational data for: Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction

Abstract

Crystal structure prediction dataset for molecules included in the publication Multi-fidelity Statistical Machine Learning for Molecular Crystal Structure Prediction (2020). Crystal structure files (in CIF format) for the three molecules: oxalic acid, urazole and maleic hydrazide. All predicted crystal structures for each molecule within 25 kJ/mol of the lowest energy structure (as calculated with the FIT+DMA force field) are included. The file name for each structure represents its structure key and is generated during the crystal structure prediction procedure. A file per molecule containing calculated energies for each crystal structure (identified by its structure key) at the force field level (FIT+DMA), PBE with D3 dispersion correction and PBE0 with D3 dispersion correction and geometric counterpoise correction.

More information

Identifiers

Catalogue record

Export record

ASCII CitationAtomBibTeXData Cite XMLDublin CoreDublin CoreEP3 XMLEndNoteHTML CitationHTML CitationHTML ListJSONMETSMODSMPEG-21 DIDLOpenURL ContextObjectOpenURL ContextObject in SpanRDF+N-TriplesRDF+N3RDF+XMLRIOXX2 XMLReferReference ManagerSimple Metadata

Altmetrics