Dataset
xxMD-DFT_test
Download Dataset XYZ file
| Name | xxMD-DFT_test |
|---|---|
| Extended ID | xxMD-DFT_test_PengmeiShuLiu__DS_q007ninsdjvf_0 |
| Description | Test 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 |
10.60732/690e82cc
https://commons.datacite.org/doi.org/10.60732/690e82cc https://doi.datacite.org/dois/10.60732%2F690e82cc https://doi.org/10.60732/690e82cc Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT test." ColabFit, 2023. https://doi.org/10.60732/690e82cc. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Elements |
C (48.98%) H (43.44%) O (3.48%) N (1.03%) S (3.08%) |
| Number of Data Objects | 21,661 |
| Number of Configurations | 21,661 |
| Number of Atoms | 402,856 |
| Links |
https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155 |
| Configuration Sets by Name |
xxMD-DFT_test_azobenzene — Configurations of azobenzene from xxMD-DFT_test dataset xxMD-DFT_test_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_test dataset xxMD-DFT_test_dithiophene — Configurations of dithiophene from xxMD-DFT_test dataset xxMD-DFT_test_stilbene — Configurations of stilbene from xxMD-DFT_test dataset |
| Configuration Sets by ID |
CS_ytpahucbezma_0 CS_2lnm02nz5xx2_0 CS_pfif3ssle28c_0 CS_2xwy0jge5dul_0 |
| Data Objects | Too many to display |
| ColabFit ID | DS_q007ninsdjvf_0 |
| Files | colabfitspec.json |
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