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Name xxMD-DFT_validation
Extended ID xxMD-DFT_validation_PengmeiShuLiu__DS_d1nmrzy4csx1_0
Description Validation 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.
Authors Zihan Pengmei
Yinan Shu
Junyu Liu
DOI 10.60732/bd646241

Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT validation." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (48.99%)
H (43.43%)
S (3.07%)
O (3.46%)
N (1.05%)
Number of Data Objects 21,606
Number of Configurations 21,606
Number of Atoms 402,151
Configuration Sets by Name xxMD-DFT_validation_azobenzene — Configurations of azobenzene from xxMD-DFT_validation dataset
xxMD-DFT_validation_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_validation dataset
xxMD-DFT_validation_dithiophene — Configurations of dithiophene from xxMD-DFT_validation dataset
xxMD-DFT_validation_stilbene — Configurations of stilbene from xxMD-DFT_validation dataset
Configuration Sets by ID CS_5qbwofeurdsf_0
Data Objects Too many to display
ColabFit ID DS_d1nmrzy4csx1_0
Files colabfitspec.json

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