Held-Out Test and Production-Model Provenance for the Pt–C–O NEP Used in Graphene/Pt(111) Intercalation Simulations
Abstract
This dataset provides held-out testing and production-model provenance analysis for the Pt–C–O fourth-generation neuroevolution potential (NEP4) used in the manuscript “Species-Dependent Interfacial Aggregation and Local Graphene Lifting on Pt(111)”. It supplements the principal computational dataset at https://doi.org/10.17632/h7m39h94hk.1 and the additional analysis dataset at https://doi.org/10.17632/cy22xdbxd8.1. The original database contains 4,226 configurations divided into 2,961 training configurations, 844 validation configurations, and 421 previously unused held-out test configurations. The 844-configuration subset previously described as a test set is treated here as the validation set. Production-model provenance was assessed by re-evaluating five archived frames from each public CO- and O-intercalation molecular-dynamics trajectory using two candidate Pt–C–O NEP models. The distributed production model (SHA-256: 4203fb759da3404878ecbde319f76f59014280d3cf6d88897312349fbffff28e) reproduces the archived trajectory energies substantially more closely than candidate model 2a. The fingerprint errors are 0.0200 versus 19.5630 meV/atom for CO and 0.00775 versus 1.24616 meV/atom for O, identifying model 2 as the model consistent with both archived production trajectories. On the 421-configuration held-out set containing 71,703 atoms, the frozen production model gives RMSEs of 0.98395 meV/atom for energy, 72.6538 meV/Å for force components, and 45.9592 meV/atom for virial components. Species-resolved force RMSEs are 48.7622 meV/Å for C, 93.1835 meV/Å for O, and 86.7958 meV/Å for Pt. The 844-configuration validation replay gives corresponding RMSEs of 0.94363 meV/atom, 74.6506 meV/Å, and 46.0115 meV/atom. The package contains the production NEP model and training input, held-out test structures and prediction outputs, validation-replay summaries, trajectory-fingerprint structures and results, reproduction scripts, the recorded software environment, and SHA-256 checksums. These validation and held-out results assess interpolation within the sampled Pt–C–O configuration domain. They do not establish unrestricted transferability to arbitrary compositions, defects, temperatures, reaction pathways, or configurations outside the sampled domain.
