https://researchdata.se/sv/catalogue Search results sv 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. Wed, 19 Aug 2026 00:00:00 GMT https://researchdata.se/sv/catalogue/dataset/doi-10-5281-zenodo-22007823 https://researchdata.se/sv/catalogue/dataset/doi-10-5281-zenodo-22007823 Chalmers tekniska högskola Fransson, Erik Ngoipala, Apinya Deswal, Priyanka Berger, Ethan Erhart, Paul Wiktor, Julia MA(Ge,Sn)I3 neuroevolution potential and DFT training data Training data and machine-learned interatomic potential for MAGeI3, MASnI3 and their mixed compositions. * `train.xyz` Full training set, 668 structures in extended XYZ format. Reference energies, forces, virials and Born effective charges from FHI-aims.* `nep.txt` The NEP potential, usable directly with GPUMD or calorine.* `control.in` Representative FHI-aims input for a single-point reference calculation. Reference calculations FHI-aims with the hybrid meta-GGA r²SCAN50 (`libxc HYB_MGGA_XC_R2SCAN50`), `intermediate` species defaults, scalar-relativistic `atomic_zora`, `sc_accuracy_rho 1e-6`. The included k_grid is provided as an example and was generated using a k-point density parameter of 5.6, which corresponds to a reciprocal-space sampling of approximately 0.18 Å⁻¹ for the example cell. For other structures, the k_grid should be regenerated from the chosen k-point density. NEP Potential Fourth-generation NEP with charge support (`nep4_zbl_charge1`), six species (C, N, H, Ge, Sn, I), radial and angular cutoffs of 8 and 4 Å, a ZBL repulsive term with `use_typewise_cutoff_zbl 0.7`, and `lambda_q 0.1`.Fitted to the complete `train.xyz` for 300000 generations.Root-mean-square errors against the training data are 4.3 meV/atom for energies, 0.126 eV/Å for forces, 0.020 eV/atom for virials and 0.072 e for Born effective charges. Sun, 09 Aug 2026 00:00:00 GMT https://researchdata.se/sv/catalogue/dataset/doi-10-5281-zenodo-21863902 https://researchdata.se/sv/catalogue/dataset/doi-10-5281-zenodo-21863902 Chalmers tekniska högskola Ngoipala, Apinya Fransson, Erik Erhart, Paul Wiktor, Julia