Dataset

xxMD-CASSCF_test



Download Dataset XYZ file

Name xxMD-CASSCF_test
Extended ID xxMD-CASSCF_test_PengmeiShuLiu__DS_sytg0385f79a_0
Description Test dataset from xxMD-CASSCF. 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
Elements C (48.99%)
H (43.44%)
S (3.08%)
O (3.46%)
N (1.03%)
Number of Data Objects 21,700
Number of Configurations 65,100
Number of Atoms 707,552
Links https://doi.org/10.48550/arXiv.2308.11155
https://github.com/zpengmei/xxMD
Configuration Sets by Name xxMD-CASSCF_test_azobenzene — Configurations of azobenzene from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_malonaldehyde — Configurations of malonaldehyde from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_dithiophene — Configurations of dithiophene from xxMD-CASSCF_test dataset
xxMD-CASSCF_test_stilbene — Configurations of stilbene from xxMD-CASSCF_test dataset
Configuration Sets by ID CS_k3k3tmavdrdc_0
CS_qz8z9nf1qkli_0
CS_tsjxe8a2m18r_0
CS_qojdrg1p9x72_0
Data Objects Too many to display
ColabFit ID DS_sytg0385f79a_0
Files colabfitspec.json

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