Dataset

water_ice_PNAS_2021


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Name :
water_ice_PNAS_2021
Extended ID :
water_ice_PNAS_2021__Schran-Thiemann-Rowe-Muller-Marsalek-Michaelides__DS_mz0vl4zs7bex_0
ColabFit ID :
DS_mz0vl4zs7bex_0
Files :
colabfitspec.json
Description :
Dataset generated using a committee-based active learning strategy to build a training dataset for modeling complex aqueous systems.
Authors :
Christoph Schran, Fabian L. Thiemann, Patrick Rowe, Erich A. Müller, Ondrej Marsalek, Angelos Michaelides
DOI :
10.60732/07d278f0 https://commons.datacite.org/doi.org/10.60732/07d278f0 https://doi.datacite.org/dois/10.60732%2F07d278f0 https://doi.org/10.60732/07d278f0 Cite as: Schran, C., Thiemann, F. L., Rowe, P., Müller, E. A., Marsalek, O., and Michaelides, A. "water ice PNAS 2021." ColabFit, 2023. https://doi.org/10.60732/07d278f0.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
1,786
Num. Atoms :
681,912
Downloads :
27
Calculated Property Types :
atomic_forces cauchy_stress energy
Elements :
B (6.27%) C (12.97%) F (0.04%) H (39.05%) Mo (2.24%) N (6.27%) O (25.65%) S (4.53%) Ti (2.98%)
Methods :
DFT-optB88-vdW DFT-PBE+D3 DFT-revPBE0+D3 DFT-BLYP+D3
Software :
CP2K
Publication Link :
https://doi.org/10.1073/pnas.2110077118
Data Source Link :
https://doi.org/10.5281/zenodo.5235246
Other Links :
https://github.com/water-ice-group/simple-MLP
Configuration Sets by Name :
Configuration Sets by ID :
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