Ouro

Docs
Blog
Teams

Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Ouro

Docs
Blog
Teams

Docs
Blog
Teams

Sign in Sign in Join for free

Teams
Search

Library

Quests
Posts
APIs
Data

Docs
Blog
Teams

Sign in

Details

Comments

Similar

Actions

Chat

Overview

9views

Details

Comments

Similar

Actions

Chat

SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 1 · Pm-3m crystal structure · Files on Ouro

Jul 22

SrTiO3 cubic perovskite reference (Pm-3m) - relaxed 1

Data Docs Logs

Overview

Created by route

Relax a crystal structure

9views9views

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

3.943 Å, 3.943 Å, 3.943 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

61.29 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

Actions

Join to comment

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -40.1201 eV; energy change = -0.0294 eV; symmetry: Pm-3m → Pm-3m

ARR license

9views

Stats

Size: 827 B
Type: .cif file
Downloads: 0

47

Join to comment

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 1

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Completed assets

Actions

Stats

Connections

Inputs

Included in datasets

Completed assets

Actions

Data

Data