Dataset

xxMD-CASSCF_test


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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
https://commons.datacite.org/doi.org/10.60732/f48ed7f0
https://doi.datacite.org/dois/10.60732%2Ff48ed7f0
https://doi.org/10.60732/f48ed7f0

Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF test." ColabFit, 2023. https://doi.org/10.60732/f48ed7f0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (48.99%)
H (43.44%)
N (1.03%)
O (3.46%)
S (3.08%)
Number of Configurations 65,100
Number of Atoms 707,552
Links https://github.com/zpengmei/xxMD
https://doi.org/10.48550/arXiv.2308.11155
Configuration Sets by Name xxMD-CASSCF_test_azobenzene — Configurations of azobenzene from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_malonaldehyde — Configurations of malonaldehyde from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_dithiophene — Configurations of dithiophene from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_stilbene — Configurations of stilbene from xxMD-CASSCF_test dataset
Configuration Sets by ID CS_k3k3tmavdrdc_0
CS_qz8z9nf1qkli_0
CS_tsjxe8a2m18r_0
CS_qojdrg1p9x72_0
Calculated Properties
ColabFit ID DS_sytg0385f79a_0
Files colabfitspec.json

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