Training 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.
Name: xxMD-CASSCF_train
Extended ID: xxMD-CASSCF_train__Pengmei-Shu-Liu__DS_qvljl3vtdp0f_0
Description: Training 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: 10.60732/3fb520e9
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: 43,393
Number of Atoms: 807,456
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
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.