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

4views

Details

Comments

Similar

Actions

Chat

Jul 3

Galena PbS - experimental structure - relaxed

Data Docs Logs

Overview

Created by route

Relax a crystal structure

4views4views

Structure

Formula: PbS
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Structure

Formula: PbS
Space group: Fm-3m (225)
Crystal system: Cubic
Atoms per cell: 8

Lattice a, b, c

6.004 Å, 6.004 Å, 6.004 Å

Angles α, β, γ

90.00°, 90.00°, 90.00°

Volume

216.43 Å³

Density

7.34 g/cm³

Attribution

Connections

2

Inputs

Galena PbS - experimental structure.cif

Linked from

Can ML models handle common minerals? Testing UniFFBench's findings with Orb v3 and ALIGNN

Actions

Join to comment

Cell + Ionic relaxation with Orb v3 conservative inf MPA; 0.03 eV/Å threshold; final energy = -35.6374 eV; energy change = -0.0457 eV; symmetry: Fm-3m → Fm-3m

ARR license

Galena PbS - experimental structure - relaxed · Fm-3m crystal structure · Files on Ouro

4views

Stats

Size: 940 B
Type: .cif file
Downloads: 0

47

Join to comment

Connections

2

Inputs

Galena PbS - experimental structure.cif

Linked from

Can ML models handle common minerals? Testing UniFFBench's findings with Orb v3 and ALIGNN

Actions

Created by route

Relax a crystal structure

DataData

DataData

Overview

Galena PbS - experimental structure - relaxed

Overview

Structure

Structure

Attribution

Connections

Inputs

Linked from

Actions

Stats

Connections

Inputs

Linked from

Actions

Data

Data