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

oai:researchdata.se:doi-10-5281-zenodo-22007823/0 2026-08-19 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.22007823 DFT dataset and qNEP models for CsGeBr3, CsSnBr3, PbTiO3 https://orcid.org/0000-0001-5262-3339 https://orcid.org/0000-0002-8463-964X https://orcid.org/0009-0007-7606-8756 https://orcid.org/0000-0001-9143-4493 https://orcid.org/0000-0002-2516-6061 https://orcid.org/0000-0003-3395-1104 Physical Sciences Fysik Charge-aware machine-learned interatomic potentials and their training data for the three perovskites PbTiO3, CsGeBr3 and CsSnBr3. Files Two files per system, named _: _train.xyz – training set in extended XYZ format, with reference energies, forces and virials. _nep.txt – the NEP potential, usable directly with GPUMD or calorine. Systems PbTiO3 – 345 structures, 5–320 atoms per structure, reference method VASP with r2SCAN. CsGeBr3 – 110 structures, 5–160 atoms per structure, reference method FHI-aims with r2SCAN50. CsSnBr3 – 103 structures, 5–320 atoms per structure, reference method FHI-aims with r2SCAN50. Potentials All three are fourth-generation NEPs with charge support (charge_mode 1, lambda_q 0.1), three species, radial and angular cutoffs of 8 and 4 Å, trained for 300 000 generations. The two halides additionally use a ZBL repulsive term. info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by/4.0/ Chalmers University of Technology Chalmers tekniska högskola 2026-08-19T00:00:00Z