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        <r:String xml:lang="en">DFT dataset and qNEP models for CsGeBr3, CsSnBr3, PbTiO3</r:String>
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          <r:String xml:lang="en">Chalmers University of Technology</r:String>
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      <r:Content xml:lang="en">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.</r:Content>
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