inJul 22

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

Data Docs Logs

Overview

Version of · via Relax a crystal structure

SrTiO3 cubic perovskite reference (Pm-3m)

1414

Structure

Formula: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 3.942 Å3.942 Å3.942 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 61.26 Å³
Density: 4.97 g/cm³

Attribution

Connections

2

Included in datasets

MLIP Failure Mode Benchmark Dataset

Completed assets

Community MLIP Failure Mode Benchmark: Where Universal Interatomic Potentials Break

Actions

Structure

Formula: SrTiO₃
Space group: Pm-3m (221)
Crystal system: Cubic
Atoms per cell: 5
Lattice a, b, c: 3.942 Å3.942 Å3.942 Å
Angles α, β, γ: 90.00°90.00°90.00°
Volume: 61.26 Å³
Density: 4.97 g/cm³

Attribution

ARR license

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

14

Stats

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

Join to comment

50

Connections

2

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

Attribution

Connections

Included in datasets

Completed assets

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Completed assets

Actions

Data

Data