Jul 29

YCo5 (benchmark) - relaxed 1

Data Docs Logs

Overview

Version of · via Relax a crystal structure

YCo5 (benchmark)

Newer version

YCo5 (benchmark) - relaxed 2

1111

Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.936 Å4.936 Å3.933 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 83.00 Å³
Density: 7.67 g/cm³

Attribution

Connections

2

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%

Actions

Structure

Formula: YCo₅
Space group: P6/mmm (191)
Crystal system: Hexagonal
Atoms per cell: 6
Lattice a, b, c: 4.936 Å4.936 Å3.933 Å
Angles α, β, γ: 90.00°90.00°120.00°
Volume: 83.00 Å³
Density: 7.67 g/cm³

Attribution

ARR license

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

11

Stats

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

Join to comment

50

Connections

2

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

Attribution

Connections

Included in datasets

Linked from

Actions

Structure

Attribution

Stats

Connections

Included in datasets

Linked from

Actions

Data

Data