Name: xxMD-DFT_train Extended ID: xxMD-DFT_train__Pengmei-Shu-Liu__DS_fblez5twbr07_0 Description: Training dataset from xxMD-DFT. The xxMD (Extended Excited-state Molecular Dynamics) dataset is a comprehensive collection of non-adiabatic trajectories encompassing several photo-sensitive molecules. This dataset challenges existing Neural Force Field (NFF) models with broader nuclear configuration spaces that span reactant, transition state, product, and conical intersection regions, making it more chemically representative than its contemporaries. xxMD is divided into two datasets, each with corresponding train, test and validation splits. xxMD-CASSCF contains calculations generated using state-averaged complete active state self-consistent field (SA-CASSCF) electronic theory. xxMD-DFT contains recalculated single-point spin-polarized (unrestricted) DFT values. Authors: Zihan Pengmei Yinan Shu Junyu Liu DOI: 10.60732/8e7f6d7c Calculated Property Types: atomic_forces cauchy_stress energy Elements: C (48.98%) H (43.44%) N (1.04%) O (3.47%) S (3.07%) Methods: DFT-M06 Software: Psi4 Number of Configurations: 43,385 Number of Atoms: 807,298 Publication Link: https://doi.org/10.1038/s41597-024-03019-3 Data Source Link: https://github.com/zpengmei/xxMD Other Links: https://doi.org/10.48550/arXiv.2308.11155