Dataset
xxMD-CASSCF_validation
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| Name | xxMD-CASSCF_validation |
|---|---|
| Extended ID | xxMD-CASSCF_validation__Pengmei-Shu-Liu__DS_e0nl35x6dl85_0 |
| Description | Validation 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/cea2a8c1
https://commons.datacite.org/doi.org/10.60732/cea2a8c1 https://doi.datacite.org/dois/10.60732%2Fcea2a8c1 https://doi.org/10.60732/cea2a8c1 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF validation." ColabFit, 2023. https://doi.org/10.60732/cea2a8c1. 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 (1.04%) O (3.46%) S (3.08%) |
| Number of Configurations | 64,848 |
| Number of Atoms | 701,516 |
| Links |
https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155 |
| Configuration Sets by Name |
xxMD-CASSCF_validation_azobenzene — Configurations of azobenzene from xxMD-CASSCF_validation dataset xxMD-CASSCF_validation_malonaldehyde — Configurations of malonaldehyde from xxMD-CASSCF_validation dataset xxMD-CASSCF_validation_dithiophene — Configurations of dithiophene from xxMD-CASSCF_validation dataset xxMD-CASSCF_validation_stilbene — Configurations of stilbene from xxMD-CASSCF_validation dataset |
| Configuration Sets by ID |
CS_6cnccb8zw7nc_0 CS_iadc1pj3mnab_0 CS_o1g75ph91pj5_0 CS_rexx7dmeb1aw_0 |
| Calculated Properties | |
| ColabFit ID | DS_e0nl35x6dl85_0 |
| Files | colabfitspec.json |
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