Dataset

SPICE_2023


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Download Dataset Parquet Files 176.8 MB
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Name :
SPICE_2023
Extended ID :
SPICE_2023__Eastman-Behara-Dotson-Galvelis-Herr-Horton-Mao-Chodera-Pritchard-Wang-Fabritiis-Markland__DS_kg0dv12aiq97_0
ColabFit ID :
DS_kg0dv12aiq97_0
Files :
colabfitspec.json
Description :
SPICE (Small-Molecule/Protein Interaction Chemical Energies) is a collection of quantum mechanical data for training potential functions. The emphasis is particularly on simulating drug-like small molecules interacting with proteins. Subsets of the dataset include the following: dipeptides: these provide comprehensive sampling of the covalent interactions found in proteins; solvated amino acids: these provide sampling of protein-water and water-water interactions; PubChem molecules: These sample a very wide variety of drug-like small molecules; monomer and dimer structures from DES370K: these provide sampling of a wide variety of non-covalent interactions; ion pairs: these provide further sampling of Coulomb interactions over a range of distances.
Authors :
Peter Eastman, Pavan Kumar Behara, David L. Dotson, Raimondas Galvelis, John E. Herr, Josh T. Horton, Yuezhi Mao, John D. Chodera, Benjamin P. Pritchard, Yuanqing Wang, Gianni De Fabritiis, Thomas E. Markland
DOI :
10.60732/a613a175 https://commons.datacite.org/doi.org/10.60732/a613a175 https://doi.datacite.org/dois/10.60732%2Fa613a175 https://doi.org/10.60732/a613a175 Cite as: Eastman, P., Behara, P. K., Dotson, D. L., Galvelis, R., Herr, J. E., Horton, J. T., Mao, Y., Chodera, J. D., Pritchard, B. P., Wang, Y., Fabritiis, G. D., and Markland, T. E. "SPICE 2023." ColabFit, 2023. https://doi.org/10.60732/a613a175.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
116,504
Num. Atoms :
3,382,829
Downloads :
45
Calculated Property Types :
energy formation_energy
Elements :
Br (0.28%) C (36.34%) Ca (0.0%) Cl (0.78%) F (1.07%) H (45.83%) I (0.05%) K (0.02%) Li (0.0%) N (6.88%) Na (0.01%) O (6.77%) P (0.14%) S (1.83%)
Methods :
DFT-ωB97M+D3(BJ)
Software :
Psi4 1.4.1
Publication Link :
https://doi.org/10.1038/s41597-022-01882-6
Data Source Link :
https://doi.org/10.5281/zenodo.8222043
Configuration Sets by Name :
Configuration Sets by ID :
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