Datasets:

colabfit
/

xxMD-DFT_test

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: cc-by-4.0
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: xxMD-DFT test

Cite this dataset
Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT test. ColabFit, 2023. https://doi.org/10.60732/690e82cc

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This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_q007ninsdjvf_0

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Dataset Name

xxMD-DFT test

Description

Test 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

21661

Number of atoms

402856

Elements included

C, H, N, O, S

Properties included

energy, atomic forces

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).

Cite this dataset Pengmei, Z., Shu, Y., and Liu, J. xxMD-DFT test. ColabFit, 2023. https://doi.org/10.60732/690e82cc