AIMD Trajectory Files for CO2 Electroreduction on Single Atom Catalysts

AIMD trajectory files and source data support the manuscript 'A Physically Grounded Descriptor Decoupling Intrinsic and External Contributions to CO2 Electroreduction over Single Atom Catalysts'. The dataset is 423.7 MB in size and was authored by YUXIAO MENG. It was last updated on May 15, 2026.

Use Cases

• Training molecular dynamics models based on AIMD trajectory files.
• Analyzing reaction pathways for CO2 electroreduction based on the described physically grounded descriptor.
• Validating computational descriptors that decouple intrinsic and external catalytic contributions.

Strengths

• Data is directly linked to a peer-reviewed manuscript, providing research context.
• The dataset is sizable at 423.7 MB, suggesting substantial computational output.
• It is openly licensed under CC-BY-4.0 for reuse.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

YUXIAO MENG via figshare

Collection Method

Likely generated from Ab Initio Molecular Dynamics (AIMD) simulations.

Freshness

Last updated 2026-05-15 06:48:20; freshness should be verified.