PES HNC and CO: Potential Energy Surface for a Molecular System

18.9 MB of data files published by Francesca Tonolo on figshare in May 2026. The dataset contains the potential energy surface for the HNC and CO molecular system. The specific data format and structure are packaged within a ZIP archive.

Use Cases

• Training a machine learning potential for molecular dynamics simulations (inferred from domain, verify after download)
• Benchmarking quantum chemistry calculation methods (inferred from domain, verify after download)
• Studying reaction pathways and transition states (inferred from domain, verify after download)

Strengths

• Published on figshare with a CC-BY-NC-4.0 license, enabling non-commercial reuse.
• Dataset size is 18.9 MB, indicating a focused and manageable download.

Limitations

• Metadata is minimal; actual content requires verification after download.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

Francesca Tonolo via figshare

Freshness

Last updated 2026-05-22 12:07:58; freshness should be verified.