Dataset

xxMD-CASSCF_train




Species content of dataset


Dataset viewer powered by Hugging Face

Name :
xxMD-CASSCF_train
ColabFit ID :
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 https://commons.datacite.org/doi.org/10.60732/3fb520e9 https://doi.datacite.org/dois/10.60732%2F3fb520e9 https://doi.org/10.60732/3fb520e9 Cite as: Pengmei, Z., Shu, Y., and Liu, J. "xxMD-CASSCF train." ColabFit, 2023. https://doi.org/10.60732/3fb520e9.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
43,393
Num. Atoms :
807,456
Downloads :
58
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (48.98%) H (43.44%) N (1.04%) O (3.47%) S (3.07%)
Methods :
SA-CASSCF
Software :
OpenMolcas 22.06
Configuration Sets by Name :
Configuration Sets by ID :

No uploaded content is transferred in ownership from the original creators to ColabFit. All content is distributed under the license specified by its contributor who has stated that he or she has the authority to share it under the specified license.