GAP Interatomic Potential for Silicon with 2-Body, 3-Body, and SOAP Descriptors

A Gaussian approximation potential for silicon fitted using the QUIP/GAP and TurboGAP codes. The potential uses 2-body, 3-body, and SOAP-type descriptors, based on a recomputed database from Bartók et al. at the PW91 level of theory. It was created by A. Miguel of Aalto University.

Use Cases

• Molecular dynamics simulations of silicon based on the fitted Gaussian approximation potential.
• Predicting material properties of silicon structures using 2-body and 3-body descriptors.
• Training or benchmarking machine-learned interatomic potentials using the provided SOAP-type descriptors.
• Studying silicon phase transitions or defect behavior with potentials compatible with QUIP/GAP and TurboGAP codes.

Strengths

• Potential is fitted using a recomputed version of the established Si database from Bartók et al.
• Implements multiple descriptor types including 2-body, 3-body, and SOAP-type descriptors for flexibility.
• Files are compatible with two established codes: QUIP/GAP and TurboGAP.

Limitations

• Row count and dataset size are unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

A. Miguel, Aalto University, via paperswithcode.

Collection Method

Fitted by recomputing the Si database of Bartók et al. at the PW91 level of theory using the VASP code.