Dataset

xxMD-DFT_test


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Name xxMD-DFT_test
Extended ID xxMD-DFT_test__Pengmei-Shu-Liu__DS_q007ninsdjvf_0
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.
Authors Zihan Pengmei
Yinan Shu
Junyu Liu
DOI 10.60732/690e82cc
https://commons.datacite.org/doi.org/10.60732/690e82cc
https://doi.datacite.org/dois/10.60732%2F690e82cc
https://doi.org/10.60732/690e82cc

Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-DFT test." ColabFit, 2023. https://doi.org/10.60732/690e82cc.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (48.98%)
H (43.44%)
N (1.03%)
O (3.48%)
S (3.08%)
Number of Configurations 21,661
Number of Atoms 402,856
Links https://github.com/zpengmei/xxMD
https://doi.org/10.48550/arXiv.2308.11155
Configuration Sets by Name xxMD-DFT_test_azobenzene — Configurations of azobenzene from xxMD-DFT_test dataset
xxMD-DFT_test_malonaldehyde — Configurations of malonaldehyde from xxMD-DFT_test dataset
xxMD-DFT_test_dithiophene — Configurations of dithiophene from xxMD-DFT_test dataset
xxMD-DFT_test_stilbene — Configurations of stilbene from xxMD-DFT_test dataset
Configuration Sets by ID CS_ytpahucbezma_0
CS_2lnm02nz5xx2_0
CS_pfif3ssle28c_0
CS_2xwy0jge5dul_0
Calculated Properties
ColabFit ID DS_q007ninsdjvf_0
Files colabfitspec.json

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