Matbench Discovery - Model Predictions for Molecular Dynamics

作者：Janosh Riebesell · 发表于：Figshare · 年份：2026 · DOI：10.6084/m9.figshare.32815880.v3 · 研究领域：Statistical physics、Computer science、Physics、Chemistry、Biological system

This dataset contains model predictions from various models evaluated on the Matbench Discovery benchmark for the molecular dynamics task. Task description: Reproducing structural, thermodynamic and vibrational observables of ab-initio molecular dynamics trajectories For more information about the benchmark and models, visit: https://github.com/janosh/matbench-discovery.