Dataset

xxMD-CASSCF_validation




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Name :
xxMD-CASSCF_validation
ColabFit ID :
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 https://commons.datacite.org/doi.org/10.60732/cea2a8c1 https://doi.datacite.org/dois/10.60732%2Fcea2a8c1 https://doi.org/10.60732/cea2a8c1 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF validation." ColabFit, 2023. https://doi.org/10.60732/cea2a8c1.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
21,616
Num. Atoms :
402,369
Downloads :
48
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (48.99%) H (43.43%) N (1.05%) O (3.46%) S (3.07%)
Methods :
SA-CASSCF
Software :
OpenMolcas 22.06
Configuration Sets by Name :
Configuration Sets by ID :

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