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_qojdrg1p9x72_0 CS_qz8z9nf1qkli_0 CS_tsjxe8a2m18r_0 |
| Calculated Properties | |
| ColabFit ID | DS_sytg0385f79a_0 |
| Files | colabfitspec.json |
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