Contact information about the person contributing/requesting the data. Used for communication purposes.
Name: Josh Vita
Email: vita1@llnl.gov
Dataset
Any information necessary to help the ColabFit find and access the data, and to correctly cite relevant material. The "name" and "description" will be used when publishing to the ColabFit exchange, and should be human-readable. Author list should include full first names, unless the author is normally attributed by initials. Links should include relevant publications and online location of dataset, if available.
Description:
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.
Calculations
Details regarding how the data was computed in order to improve reproducibility. Provide as much information as possible. Input files are highly encouraged. Additional details might include functional, basis set, energy cutoff, k-point grid, reference energy, etc.
Note: it appears that they have computed the energies/forces for all of the configurations at two levels of theory.
Name
Units
Notes
potential-energy
Unknown
atomic-forces
Unknown
Configurations
Basic information explaining the types of configurations in the dataset, and how they are organized.
Elements should be listed by chemical symbol
Elements: C, H, O, N
Number of configurations: lots
Storage format: ASE?
Naming convention
If your configurations have names, please describe where their names can be found (e.g., as a field in an ASE.Atoms.info dictionary).
Names can be generated by assigning indices to the configurations, prepended with their full path. For example: xxMD-DFT/sti/0.
Configuration sets
Configuration sets are used to define a conceptual grouping over a collection of atomic configurations. Configuration sets are constructed via regex filtering on specified keys.
Data appears to be grouped into configuration sets, but I'm not yet sure what these correspond to.
Key
Regex
Description
Configuration labels
Configuration labels can be attached to your data to improve interpretability. This is done via regex matching on specified keys.
Key
Regex
Label
Distribution License
The license under which the content will be distributed (e.g. Creative Commons Zero)
Contribute content
Contributor/requester
Name: Josh Vita Email: vita1@llnl.gov
Dataset
Name: xxMD-CASSCF, xxMD-DFT
Authors: Zihan Pengmei, Junyu Liu, Yinan Shu
Links:
Description:
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.
Calculations
Method: DFT, CASSCF Software: Unknown Additional details: M06 XC-functional Files: None
Included properties
Note: it appears that they have computed the energies/forces for all of the configurations at two levels of theory.
Configurations
Elements: C, H, O, N Number of configurations: lots Storage format: ASE?
Naming convention
Names can be generated by assigning indices to the configurations, prepended with their full path. For example:
xxMD-DFT/sti/0
. Configuration sets
Data appears to be grouped into configuration sets, but I'm not yet sure what these correspond to.
Configuration labels
Distribution License
Creative Commons Attribution 4.0 International