Name: xxMD-CASSCF_validation Extended ID: xxMD-CASSCF_validation__Pengmei-Shu-Liu__DS_e0nl35x6dl85_0 Description: Validation dataset from xxMD-CASSCF. 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/cea2a8c1 Calculated Property Types: atomic_forces energy Elements: C (48.99%) H (43.43%) N (1.05%) O (3.46%) S (3.07%) Methods: SA-CASSCF Software: OpenMolcas 22.06 Number of Configurations: 21,616 Number of Atoms: 402,369 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