Replication Data for: Generating Minimal Training Sets for Machine Learned Potentials

DOI

Data and scripts for replicating results and the investigation presented in the paper. This includes the dft parameters for generating training data, all training and data selection scripts for the neural networks, scripts for running and analysing the production simulations with the trained potentials.

Identifier
DOI https://doi.org/10.18419/darus-4099
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-4099
Provenance
Creator Finkbeiner, Jan ORCID logo; Tovey, Samuel ORCID logo; Holm, Christian (ORCID: 0000-0003-2739-310X)
Publisher DaRUS
Contributor Holm, Christian
Publication Year 2024
Funding Reference DFG EXC 2075 - 390740016 ; DFG SPP 2363 - 460865652 ; DFG 497249646
Rights info:eu-repo/semantics/openAccess
OpenAccess true
Contact Holm, Christian (University of Stuttgart)
Representation
Resource Type Dataset
Format application/gzip
Size 1812216731
Version 1.0
Discipline Natural Sciences; Physics