Dataset
xxMD-DFT_validation
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| Name | xxMD-DFT_validation |
|---|---|
| Extended ID | xxMD-DFT_validation_PengmeiShuLiu__DS_d1nmrzy4csx1_0 |
| Description | Validation dataset from xxMD-DFT. 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/bd646241
https://commons.datacite.org/doi.org/10.60732/bd646241 https://doi.datacite.org/dois/10.60732%2Fbd646241 https://doi.org/10.60732/bd646241 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT validation." ColabFit, 2023. https://doi.org/10.60732/bd646241. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (48.99%) H (43.43%) S (3.07%) O (3.46%) N (1.05%) |
| Number of Data Objects | 21,606 |
| Number of Configurations | 21,606 |
| Number of Atoms | 402,151 |
| Links |
https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155 |
| Configuration Sets by Name |
xxMD-DFT_validation_azobenzene — Configurations of azobenzene from xxMD-DFT_validation dataset xxMD-DFT_validation_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_validation dataset xxMD-DFT_validation_dithiophene — Configurations of dithiophene from xxMD-DFT_validation dataset xxMD-DFT_validation_stilbene — Configurations of stilbene from xxMD-DFT_validation dataset |
| Configuration Sets by ID |
CS_5qbwofeurdsf_0 CS_346fs8xtkrfh_0 CS_acfr7q5a83to_0 CS_ybz24zalwi9u_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_d1nmrzy4csx1_0 |
| Files | colabfitspec.json |
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