Dataset

Chig-AIMD_random_val


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Name Chig-AIMD_random_val
Extended ID Chig-AIMD_random_val__Wang-He-Li-Shao-Liu__DS_u0ggh1iie0uc_0
Description Validation configurations from the 'random' split of Chig-AIMD. This dataset covers the conformational space of chignolin with DFT-level precision. We sequentially applied replica exchange molecular dynamics (REMD), conventional MD, and ab initio MD (AIMD) simulations on a 10 amino acid protein, Chignolin, and finally collected 2 million biomolecule structures with quantum level energy and force records.
Authors Tong Wang
Xinheng He
Mingyu Li
Bin Shao
Tie-Yan Liu
DOI 10.60732/28c9171d
https://commons.datacite.org/doi.org/10.60732/28c9171d
https://doi.datacite.org/dois/10.60732%2F28c9171d
https://doi.org/10.60732/28c9171d

Cite as: Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD random val." ColabFit, 2023. https://doi.org/10.60732/28c9171d.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types atomic_forces
cauchy_stress
energy
Elements C (37.35%)
H (43.98%)
N (6.63%)
O (12.05%)
Number of Configurations 199,000
Number of Atoms 33,034,000
Links https://doi.org/10.1038/s41597-023-02465-9
https://doi.org/10.6084/m9.figshare.22786730.v4
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_u0ggh1iie0uc_0
Files colabfitspec.json

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