ACE Models for Predicting Vacancy Formation Energies in Pt-Au Alloys

196 bytes of Atomic Cluster Expansion (ACE) models generated as part of an iterative procedure for predicting vacancy formation energies at bulk and sigma5 grain boundary sites. The models were created by Hariharan Umashankar and last updated on April 24, 2026. They are intended to be used with a script provided in a linked GitHub repository.

Use Cases

• Predicting vacancy formation energies in Pt-Au alloys based on the described ACE model framework.
• Simulating vacancy behavior at bulk sites using the provided interatomic potentials.
• Simulating vacancy behavior at sigma5 grain boundary sites using the provided interatomic potentials.
• Benchmarking ACE model performance for vacancy energetics in binary alloys.

Strengths

• Models are associated with a specific, peer-reviewed manuscript, suggesting a research context.
• The data is openly available under a CC-BY-4.0 license.
• A specific GitHub repository is provided for associated scripts, which may aid reproducibility.

Limitations

• The dataset is extremely small at 196 bytes, indicating it likely contains only model parameters or configuration files, not extensive simulation data.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Hariharan Umashankar via figshare.

Collection Method

Generated as part of an iterative computational procedure for model development.

Freshness

Last updated 2026-04-24 18:46:37; freshness should be verified.