GAP Interatomic Potential for Amorphous Carbon

A Gaussian approximation potential (GAP) for modeling amorphous carbon structures. The potential was fitted using the QUIP/GAP framework by recomputing the a-C database of Deringer and Csányi at the PBE+MBD level of theory with the VASP code. It employs 2-body, 3-body, and SOAP-type descriptors from the TurboGAP code and is compatible with both QUIP/GAP and TurboGAP software.

Use Cases

• Molecular dynamics simulations of amorphous carbon based on the fitted GAP potential.
• Studying structure and pore size distribution in nanoporous carbon using the published potential.
• Modeling short-range repulsion and long-range dispersion in carbon systems using the tabulated core potential from version 2.

Strengths

• The potential is based on a recomputed version of the established a-C database of Deringer and Csányi.
• It integrates multiple descriptor types (2-body, 3-body, and SOAP) for a detailed representation of atomic environments.
• Version 2 includes expanded configurations for dimers and graphite, and an explicit core potential for key interactions.

Limitations

• Key metadata such as dataset size (rows), specific column names, and last update date are not provided across sources.
• The description references a forthcoming publication in one entry, indicating documentation may have been initially incomplete.
• The dataset's structure and exact file formats are not detailed, which may hinder immediate use.

Provenance

Source

Aalto University, author A. Miguel, based on the a-C database of Deringer and Csányi.

Collection Method

Data was generated by recomputing reference structures at the PBE+MBD level of theory using VASP, then used to fit a Gaussian approximation potential.