Dataset

Forces_are_not_enough


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Name :
Forces_are_not_enough
Extended ID :
Forces_are_not_enough__Fu-Wu-Wang-Xie-Keten-Gomez-Bombarelli-Jaakkola__DS_tku3ae1rtxiy_0
ColabFit ID :
DS_tku3ae1rtxiy_0
Files :
colabfitspec.json
Description :
Approximately 300,000 benchmarking configurations derived partly from the MD-17 and LiPS datasets, partly from original simulated water and alanine dipeptide configurations.
Authors :
Xiang Fu, Zhenghao Wu, Wujie Wang, Tian Xie, Sinan Keten, Rafael Gomez-Bombarelli, Tommi Jaakkola
DOI :
10.60732/62c08514 https://commons.datacite.org/doi.org/10.60732/62c08514 https://doi.datacite.org/dois/10.60732%2F62c08514 https://doi.org/10.60732/62c08514 Cite as: Fu, X., Wu, Z., Wang, W., Xie, T., Keten, S., Gomez-Bombarelli, R., and Jaakkola, T. "Forces are not enough." ColabFit, 2023. https://doi.org/10.60732/62c08514.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
294,980
Num. Atoms :
23,733,532
Downloads :
87
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
C (4.3%) H (31.68%) Li (2.84%) N (0.25%) O (55.02%) P (1.26%) S (4.63%)
Methods :
IP-AMBER-03 DFT-PBE
Software :
DLPOLY i-PI VASP GROMACS
Publication Link :
https://doi.org/10.48550/arXiv.2210.07237
Data Source Link :
https://doi.org/10.5281/zenodo.7196767
Other Links :
https://github.com/kyonofx/MDsim/
Configuration Sets by Name :
Configuration Sets by ID :
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