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Name xxMD-CASSCF_train
Extended ID xxMD-CASSCF_train_PengmeiShuLiu__DS_qvljl3vtdp0f_0
Description Training 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
DOI 10.60732/3fb520e9

Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF train." ColabFit, 2023.
For other citation formats, see the DataCite Fabrica page for this dataset.
Elements C (48.99%)
H (43.44%)
S (3.07%)
O (3.46%)
N (1.04%)
Number of Data Objects 130,179
Number of Configurations 130,179
Number of Atoms 1,411,656
Configuration Sets by Name xxMD-CASSCF_train_azobenzene — Configurations of azobenzene from xxMD-CASSCF_train dataset
xxMD-CASSCF_train_malonaldehyde — Configurations of malonaldehyde from xxMD-CASSCF_train dataset
xxMD-CASSCF_train_dithiophene — Configurations of dithiophene from xxMD-CASSCF_train dataset
xxMD-CASSCF_train_stilbene — Configurations of stilbene from xxMD-CASSCF_train dataset
Configuration Sets by ID CS_b5o2eqszavli_0
Data Objects Too many to display
ColabFit ID DS_qvljl3vtdp0f_0
Files colabfitspec.json

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