colabfit/xxMD-CASSCF_validation
Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-CASSCF validation. ColabFit, 2023. https://doi.org/10.60732/cea2a8c1 This dataset has been curated and formatted for the ColabFit Exchange This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_e0nl35x6dl85_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/xxMD-CASSCF_validation.
<details><summary>Cite this dataset </summary>Pengmei, Z., Shu, Y., and Liu, J. xxMD-CASSCF validation. ColabFit, 2023. https://doi.org/10.60732/cea2a8c1</details>
This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DSe0nl35x6dl850
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org <br><hr>
Dataset Name
xxMD-CASSCF validation
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.
Dataset authors
Zihan Pengmei, Yinan Shu, Junyu Liu
Publication
https://doi.org/10.1038/s41597-024-03019-3
Original data link
https://github.com/zpengmei/xxMD
License
CC-BY-4.0
Number of unique molecular configurations
21616
Number of atoms
402369
Elements included
C, H, N, O, S
Properties included
energy, atomic forces <br> <hr>
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined). <br>