feat: add torsion net benchmark#659
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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).
Linked issue
Resolves #642
Progress
Testing
New decorators/callbacks