2026-10-12 https://api.researchdata.se/oai-pmh

oai:researchdata.se:doi-10-5281-zenodo-10257363/0 2026-03-03 subject:ssif:103 subject:ssif:1 principal:slug:chalmers-university-of-technology

info:eu-repo/semantics/other http://purl.org/dc/dcmitype/Dataset https://doi.org/10.5281/zenodo.10257363 Data for "Tensorial properties via the neuroevolution potential framework: Fast simulation of infrared and Raman spectra" https://orcid.org/0000-0003-3986-6883 Rosander, Petter https://orcid.org/0000-0002-8557-733X https://orcid.org/0000-0002-8549-6839 https://orcid.org/0000-0002-6043-4607 https://orcid.org/0009-0006-8273-3508 https://orcid.org/0000-0002-0165-4896 https://orcid.org/0000-0002-8807-0892 https://orcid.org/0000-0002-2253-8210 https://orcid.org/0000-0002-2516-6061 Physical Sciences Fysik This record contains neuroevolution potential (NEP) and tensor neuroevolution potential (TNEP) models (nep*.txt) for molecular water species, liquid water as well as barium zirconate, along with training data (*.zip). The models were constructed using GPUMD 3.9 (https://gpumd.org/). info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/ Chalmers University of Technology Chalmers tekniska högskola 2023-12-04T00:00:00Z