Summary
The TorsionNet500 dataset consists of 500 drug-like organic molecules with systematically sampled dihedral angles. The target metric is the the barrier height of the dihedrals. The level of theory is ωB97M-D3(BJ)/def2-TZVPPD (re-computed by InstaDeep in-house).
Interactive features
Parity plot.
Category
Conformers
Data availability
Geometries:
Brajesh K. Rai […] A. Bakken, Journal of Chemical Information and Modeling 2022 62 (4), 785-800. DOI: 10.1021/acs.jcim.1c01346
Reference energies: MLIP Audit Huggingface.
Computational cost
Medium: 12,000 inference calls in total with small molecular systems.
Additional context
No response
Summary
The TorsionNet500 dataset consists of 500 drug-like organic molecules with systematically sampled dihedral angles. The target metric is the the barrier height of the dihedrals. The level of theory is ωB97M-D3(BJ)/def2-TZVPPD (re-computed by InstaDeep in-house).
Interactive features
Parity plot.
Category
Conformers
Data availability
Geometries:
Brajesh K. Rai […] A. Bakken, Journal of Chemical Information and Modeling 2022 62 (4), 785-800. DOI: 10.1021/acs.jcim.1c01346
Reference energies: MLIP Audit Huggingface.
Computational cost
Medium: 12,000 inference calls in total with small molecular systems.
Additional context
No response