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Random sampling

Draws compositions at random, without repetition, from those that pass the family's rules.

field value
Dataset Perov-5, protocol perov5-v1.1
Type baseline
Inputs structure
Parameters –
Training data –
Status Computed here on 2026-10-05
Evidence level MLIP validated
Added 2026-10-03 by Anand Babu (UCLouvain)
Links code

Inverse design

metric value definition
SUN 0.778 stable, unique and novel candidates divided by the budget of 54; a candidate that was not delivered counts as a failure
Stable 0.889 fraction of delivered candidates whose MACE-MP-0 formation energy after relaxation is at most 0.10 eV/atom, against elemental reference phases (the criterion of meidnet screen and of the paper)
Unique 1.000 fraction of delivered candidates whose composition does not repeat an earlier one
Novel 0.889 fraction of delivered candidates whose composition is not in the data set (training, validation and test splits)
ΔHf -1.34 eV/atom median MACE-MP-0 formation energy of the delivered candidates
DFT hit 0.000 among candidates whose A, B and X sites match a Perov-5 entry (so their DFT band gap is known), the fraction within 0.5 eV of the target
DFT known 6 candidates with a known DFT band gap (the denominator of DFT hit)
Delivered 54 candidates delivered out of the budget of 54
Valid 1.000 fraction of the budget that passes every rule of the family
SUN count 42 stable, unique and novel candidates
Budget 54 candidates requested

Candidates

Every candidate with its MLIP formation energy, novelty and, where Perov-5 has the same sites, the DFT band gap.

candidate formula target gap (eV) ΔHf (eV/atom) stable novel DFT gap (eV)
oxide_T1_1 PrGaO3 1.5 -2.837 yes yes –
oxide_T1_2 TmNiO3 1.5 -1.618 yes yes –
oxide_T1_3 NdFeO3 1.5 -2.033 yes yes –
oxide_T1_4 BaGeO3 1.5 -2.357 yes no 0.00
oxide_T1_5 LaMnO3 1.5 -2.467 yes no 0.00
oxide_T1_6 SmScO3 1.5 -3.469 yes yes –
oxide_T2_1 SmFeO3 2.5 -1.998 yes yes –
oxide_T2_2 NdCrO3 2.5 -2.477 yes yes –
oxide_T2_3 YbVO3 2.5 -2.555 yes yes –
oxide_T2_4 LaAlO3 2.5 -3.587 yes no 6.30
oxide_T2_5 SmMnO3 2.5 -2.318 yes yes –
oxide_T2_6 PrVO3 2.5 -2.572 yes yes –
oxide_T3_1 EuAlO3 3.5 -3.186 yes yes –
oxide_T3_2 RbVO3 3.5 -1.599 yes no 0.00
oxide_T3_3 SmNiO3 3.5 -1.699 yes yes –
oxide_T3_4 CaHfO3 3.5 -3.529 yes no 7.30
oxide_T3_5 LaNiO3 3.5 -1.800 yes no 0.00
oxide_T3_6 TmCoO3 3.5 -1.903 yes yes –
chalcogenide_T1_1 SrMoTe3 1.5 -1.308 yes yes –
chalcogenide_T1_2 TbCoS3 1.5 -93642942051.475 no yes –
chalcogenide_T1_3 LuCoS3 1.5 -2.538 yes yes –
chalcogenide_T1_4 BaMoSe3 1.5 -1.401 yes yes –
chalcogenide_T1_5 CsTaTe3 1.5 -1.295 yes yes –
chalcogenide_T1_6 SrWSe3 1.5 4.343 no yes –
chalcogenide_T2_1 EuMnTe3 2.5 -1.422 yes yes –
chalcogenide_T2_2 LuVTe3 2.5 -1.088 yes yes –
chalcogenide_T2_3 SmFeTe3 2.5 -1.290 yes yes –
chalcogenide_T2_4 SmScTe3 2.5 -1.644 yes yes –
chalcogenide_T2_5 ErVS3 2.5 -62.703 no yes –
chalcogenide_T2_6 NdVTe3 2.5 -1.364 yes yes –
chalcogenide_T3_1 NaNbTe3 3.5 -1.208 yes yes –
chalcogenide_T3_2 SrGeS3 3.5 -251.214 no yes –
chalcogenide_T3_3 EuCrTe3 3.5 -1.365 yes yes –
chalcogenide_T3_4 BaGeSe3 3.5 -1.507 yes yes –
chalcogenide_T3_5 NdMnSe3 3.5 -1.320 yes yes –
chalcogenide_T3_6 SmVTe3 3.5 -1.307 yes yes –
halide_T1_1 NaFeI3 1.5 -0.553 yes yes –
halide_T1_2 NaCoBr3 1.5 -177820821092.041 no yes –
halide_T1_3 CsZnI3 1.5 -1.165 yes yes –
halide_T1_4 KCoI3 1.5 -0.754 yes yes –
halide_T1_5 NaNiI3 1.5 -0.723 yes yes –
halide_T1_6 RbZnI3 1.5 -1.136 yes yes –
halide_T2_1 KMnI3 2.5 -1.083 yes yes –
halide_T2_2 NaSnI3 2.5 -0.936 yes yes –
halide_T2_3 NaCuI3 2.5 -0.724 yes yes –
halide_T2_4 CsPbI3 2.5 -1.302 yes yes –
halide_T2_5 RbSnI3 2.5 -1.194 yes yes –
halide_T2_6 KCuI3 2.5 -0.892 yes yes –
halide_T3_1 KFeI3 3.5 -0.737 yes yes –
halide_T3_2 RbFeI3 3.5 -0.773 yes yes –
halide_T3_3 KNiI3 3.5 -0.883 yes yes –
halide_T3_4 RbPbI3 3.5 -1.240 yes yes –
halide_T3_5 RbCoI3 3.5 1.502 no yes –
halide_T3_6 KPbI3 3.5 -1.186 yes yes –

Outputs

Reproduce

python scripts/benchmarks.py run perov5 --method baseline-random

Computed on Intel64 Family 6 Model 197 Stepping 2, GenuineIntel (16 threads), CPU only; generating the candidates took 8 s.