Dataset
xxMD-DFT_validation
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| Name | xxMD-DFT_validation |
|---|---|
| Extended ID | xxMD-DFT_validation__Pengmei-Shu-Liu__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. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (48.99%)
H (43.43%) N (1.05%) O (3.46%) S (3.07%) |
| Number of Configurations | 21,605 |
| Number of Atoms | 402,142 |
| Publication Link | https://doi.org/10.48550/arXiv.2308.11155 |
| Data Source Link | https://github.com/zpengmei/xxMD |
| Configuration Sets by Name | |
| Configuration Sets by ID | |
| ColabFit ID | DS_d1nmrzy4csx1_0 |
| Downloads | 17 |
| Files | colabfitspec.json |
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