Name: Chig-AIMD random train
License: CC-BY-4.0

Dataset

Chig-AIMD_random_train

Download Original Data Files 9.3 GB

Download Dataset Parquet Files 12.5 GB

Download Dataset XYZ Files 9.7 GB

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Species content of dataset

Name :

Chig-AIMD_random_train

Authors :

Tong Wang, Xinheng He, Mingyu Li, Bin Shao, Tie-Yan Liu

Description :

Training 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.

DOI :

https://doi.org/10.60732/fac841ac https://commons.datacite.org/doi.org/10.60732/fac841ac

Cite As :

Wang, T., He, X., Li, M., Shao, B., and Liu, T. "Chig-AIMD random train." ColabFit, 2023. https://doi.org/10.60732/fac841ac.

ColabFit ID :

DS_dsikv10na4f8_0

Extended ID :

Chig-AIMD_random_train__Wang-He-Li-Shao-Liu__DS_dsikv10na4f8_0

Date Added :

2023-12-19

License :

CC-BY-4.0

Downloads :

169

Num. Configurations :

1,592,677

Num. Atoms :

264,384,382

Calculated Property Types :

atomic_forces energy

Elements :

C (37.35%) H (43.98%) N (6.63%) O (12.05%)

Methods :

DFT-M06-2X

Software :

ORCA 4.2.1

Publication Link :

https://doi.org/10.6084/m9.figshare.22786730.v4

Data Source Link :

https://doi.org/10.1038/s41597-023-02465-9

Spec File :

colabfitspec.json

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