Dataset
xxMD-CASSCF_train
Download Dataset XYZ files Download Dataset Parquet files
| Name | xxMD-CASSCF_train |
|---|---|
| Extended ID | xxMD-CASSCF_train__Pengmei-Shu-Liu__DS_qvljl3vtdp0f_0 |
| Description | Training 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 |
10.60732/3fb520e9
https://commons.datacite.org/doi.org/10.60732/3fb520e9 https://doi.datacite.org/dois/10.60732%2F3fb520e9 https://doi.org/10.60732/3fb520e9 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF train." ColabFit, 2023. https://doi.org/10.60732/3fb520e9. 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 (43.44%) N (1.04%) O (3.46%) S (3.07%) |
| Number of Configurations | 130,179 |
| Number of Atoms | 1,411,656 |
| Links |
https://github.com/zpengmei/xxMD https://doi.org/10.48550/arXiv.2308.11155 |
| Configuration Sets by Name |
xxMD-CASSCF_train_azobenzene — Configurations of azobenzene from xxMD-CASSCF_train dataset xxMD-CASSCF_train_malonaldehyde — Configurations of malonaldehyde from xxMD-CASSCF_train dataset xxMD-CASSCF_train_dithiophene — Configurations of dithiophene from xxMD-CASSCF_train dataset xxMD-CASSCF_train_stilbene — Configurations of stilbene from xxMD-CASSCF_train dataset |
| Configuration Sets by ID |
CS_b5o2eqszavli_0 CS_g9i9dkz7ps4i_0 CS_idqh09uqijx1_0 CS_s1iquqj142g8_0 |
| Calculated Properties | |
| ColabFit ID | DS_qvljl3vtdp0f_0 |
| Files | colabfitspec.json |
No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.