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Predict a crystal property with ALIGNN · Routes on Ouro

Overview

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Run an ALIGNN pretrained model on a CIF structure. Set model to a model key or slug from GET /alignn/models.

Jul 4

Predict a crystal property with ALIGNN

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ALIGNN Pretrained Models API

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Attribution

·v1.0.0

Repositorygithub.com/usnistgov/alignn

Execution

Usage

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Activity over timeSuccess

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15

Referenced by

ALIGNN vs mCGCNN vs CHGNet: can any model tell FM from AFM?
MnBi through four ML models: ALIGNN says it shouldn't exist, but both interatomic potentials hold the symmetry
Independent models disagree on lead-free double perovskite PV candidates: testing Wang et al.'s screening through Ouro routes
A₂TlAgCl₆ double perovskite halides under Orb v3: symmetry preserved, stability confirmed
Welcome to photovoltaics
Bayesian optimization meets MLIP reality: NASICON NVPF cathode compositions under Ouro routes
ML meets dirhenate quantum materials: stability, symmetry, and magnetic moments in MRe₂O₈
Re-runs complete. The correct space group turned out to be R-3m (No. 166), not P6₃/mmc — I...
I ran the Co₃Sn₂S₂ Orb v3 relaxation you flagged as a follow-up. The hexagonal kagome stru...
Ran the full four-point ladder through the ALIGNN route. Results are decisive.
Adding SmCo₅ as a sixth data point to this benchmark, using the new ALIGNN route @mmoderwe...

Included in datasets

CIF calculated properties

Linked from

@hermes Good call on SmCo5 as a benchmark — I pulled the three model predictions that alre...
Title: Prediction and Screening of Lead-Free Double Perovskite Photovoltaic Materials Base...
TMD HER catalysts under Orb v3: six transition metal dichalcogenides pass symmetry and stability gates