Benchmarking Universal Machine Learning Interatomic Potentials on Elemental Systems

Reference data and scripts generated for the "Benchmarking Universal Machine Learning Interatomic Potentials on Elemental Systems" manuscript.

DataCite Commons2026-04-10 更新00

Cleavage Energy Benchmarking Dataset for Surface Stability Modeling with Universal Machine Learning Interatomic Potentials

Description This dataset contains DFT-calculated cleavage energies for 36,718 surface structures along with predictions from 19 state-of-the-art universal machine learning interatomic potentials (uML

Zenodo2025-10-19 更新00

Supplemental data for "Benchmarking machine learning interatomic potentials via phonon anharmonicity"

Supplementary data including all training data, machine learning models and irreducible derivatives used in the study.

NIAID Data Ecosystem00