Summary
The Grambow dataset of reaction comprises about 12,000 reactant/product/transition state triplets for reactions of small neutral organic molecules limited to the elements H, C, N and O, accompanied by energy labels at ωB97X-D3/def2-TZVP level of theory. This benchmark assesses if the MLIP can accurately predict the barrier heights of all reactions across the full dataset. Reaction energies are also reported, however the benchmark is specifically targeted at barrier heights.
Interactive features
Density scatter plot.
Category
molecular_reactions
Data availability
Grambow, C.A., Pattanaik, L. & Green, W.H. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Sci Data 7, 137 (2020). https://doi.org/10.1038/s41597-020-0460-4
Computational cost
Medium: Roughly 36000 inference calls (3 states per reaction)
Additional context
No response
Summary
The Grambow dataset of reaction comprises about 12,000 reactant/product/transition state triplets for reactions of small neutral organic molecules limited to the elements H, C, N and O, accompanied by energy labels at ωB97X-D3/def2-TZVP level of theory. This benchmark assesses if the MLIP can accurately predict the barrier heights of all reactions across the full dataset. Reaction energies are also reported, however the benchmark is specifically targeted at barrier heights.
Interactive features
Density scatter plot.
Category
molecular_reactions
Data availability
Grambow, C.A., Pattanaik, L. & Green, W.H. Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry. Sci Data 7, 137 (2020). https://doi.org/10.1038/s41597-020-0460-4
Computational cost
Medium: Roughly 36000 inference calls (3 states per reaction)
Additional context
No response