Dataset
xxMD-DFT_train
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| Name | xxMD-DFT_train |
|---|---|
| Extended ID | xxMD-DFT_train__Pengmei-Shu-Liu__DS_fblez5twbr07_0 |
| Description | Training 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 |
10.60732/8e7f6d7c
https://commons.datacite.org/doi.org/10.60732/8e7f6d7c https://doi.datacite.org/dois/10.60732%2F8e7f6d7c https://doi.org/10.60732/8e7f6d7c Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT train." ColabFit, 2023. https://doi.org/10.60732/8e7f6d7c. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (48.98%) H (43.44%) N (1.04%) O (3.47%) S (3.07%) |
| Number of Configurations | 43,395 |
| Number of Atoms | 807,416 |
| Links |
https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155 |
| Configuration Sets by Name |
xxMD-DFT_train_azobenzene — Configurations of azobenzene from xxMD-DFT_train dataset xxMD-DFT_train_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_train dataset xxMD-DFT_train_dithiophene — Configurations of dithiophene from xxMD-DFT_train dataset xxMD-DFT_train_stilbene — Configurations of stilbene from xxMD-DFT_train dataset |
| Configuration Sets by ID |
CS_5j254y9lfa7v_0 CS_s6x0jx4wc925_0 CS_tilb6xee23xc_0 CS_yyge5mn4wcf1_0 |
| Calculated Properties | |
| ColabFit ID | DS_fblez5twbr07_0 |
| Files | colabfitspec.json |
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