Name: xxMD-CASSCF_test Extended ID: xxMD-CASSCF_test__Pengmei-Shu-Liu__DS_sytg0385f79a_0 Description: Test 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/f48ed7f0 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: SA-CASSCF Software: OpenMolcas 22.06 Number of Configurations: 21,700 Number of Atoms: 403,800 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