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Jul 22

SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 2

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Structure

Formula: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5

Lattice a, b, c

3.942 Å, 3.942 Å, 3.942 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

61.26 Å³

Density

4.97 g/cm³

Attribution

Connections

3

Inputs

SrTiO3 cubic perovskite reference (Pm-3m).cif

Included in datasets

MLIP Failure Mode Benchmark Dataset

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

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Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -40.1228 eV; energy change = -0.0280 eV; symmetry: Pm-3m → Pm-3m

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SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 2 · Pm-3m crystal structure · Files on Ouro

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Size: 828 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

Connections

3

Inputs

SrTiO3 cubic perovskite reference (Pm-3m).cif

Included in datasets

MLIP Failure Mode Benchmark Dataset

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

DataData

DataData

Overview

SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 2

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Completed assets

Actions

Stats

Connections

Inputs

Included in datasets

Completed assets

Actions

Data

Data