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YCo5 (benchmark) - relaxed 1 · P6/mmm crystal structure · Files on Ouro

Jul 29

YCo5 (benchmark) - relaxed 1

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Overview

Created by route

Relax a crystal structure

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Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6

Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6

Lattice a, b, c

4.936 Å, 4.936 Å, 3.933 Å

Angles α, β, γ

90.00°, 90.00°, 120.00°

Volume

83.00 Å³

Density

7.67 g/cm³

Attribution

Connections

3

Inputs

YCo5 (benchmark).cif

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

YCo5 (CaCu5-type) through three MLIPs: hexagonal symmetry holds clean, all three contract the cell by ~1.7%

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Cell + Ionic relaxation with MACE-MP medium; 0.03 eV/Å threshold; final energy = -42.5931 eV; energy change = -0.0130 eV; symmetry: P6/mmm → P6/mmm

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Size: 868 B
Type: .cif file
Downloads: 0

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Created by route

Relax a crystal structure

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Connections

3

Inputs

YCo5 (benchmark).cif

Included in datasets

MLIP Failure Mode Benchmark Dataset

Linked from

YCo5 (CaCu5-type) through three MLIPs: hexagonal symmetry holds clean, all three contract the cell by ~1.7%

DataData

DataData

Overview

YCo5 (benchmark) - relaxed 1

Overview

Structure

Structure

Attribution

Connections

Inputs

Included in datasets

Linked from

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Connections

Inputs

Included in datasets

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Data

Data