Datasetpublic

colabfit/xxMD-DFT_train

Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT train. ColabFit, 2023. https://doi.org/10.60732/8e7f6d7c 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_fblez5twbr07_0 Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org… See the full description on the dataset page: https://huggingface.co/datasets/colabfit/xxMD-DFT_train.

sourceHugging Facecc-by-4.0updated 10mo agoView on Hugging Face

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Dataset Card

<details><summary>Cite this dataset </summary>Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT train. ColabFit, 2023. https://doi.org/10.60732/8e7f6d7c</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/DSfblez5twbr070

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org <br><hr>

Dataset Name

xxMD-DFT train

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.

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

43385

Number of atoms

807298

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. If cs/ 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>