List of QM training/ benchmark datasets

1. List of valence parameter training datasets:

	OptimizationDataset	TorsiondriveDataset

OptimizationDataset

TorsiondriveDataset

Gen 1 training sets

(<v1.2.0)

OpenFF Optimization Set 1

SMIRNOFF Coverage Set 1

OpenFF Group1 Torsions

SMIRNOFF Coverage Torsion Set 1

Gen 2 training sets

(>=v1.2.0)

OpenFF Gen 2 Opt Set 1 Roche

OpenFF Gen 2 Opt Set 2 Coverage

OpenFF Gen 2 Opt Set 3 Pfizer Discrepancy

OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy

OpenFF Gen 2 Opt Set 5 Bayer

OpenFF Gen 2 Torsion Set 1 Roche 2

OpenFF Gen 2 Torsion Set 2 Coverage 2

OpenFF Gen 2 Torsion Set 3 Pfizer Discrepancy 2

OpenFF Gen 2 Torsion Set 4 eMolecules Discrepancy 2

OpenFF Gen 2 Torsion Set 5 Bayer 2

OpenFF Gen 2 Torsion Set 6 supplemental 2

2. List of QM benchmarking sets:

	OptimizationDataset	TorsiondriveDataset

	OptimizationDataset	TorsiondriveDataset
Primary benchmark set	`OpenFF Primary Optimization Benchmark 1`	`OpenFF Primary Benchmark 1 Torsion Set`
Full benchmark set	`OpenFF Full Optimization Benchmark 1`	`OpenFF Benchmark Full 1 torsion`

* Please note that the benchmark torsiondrive datasets in the red box haven't been carefully selected. (not all the torsions which can be generated from the input molecule set are included, allowing maximum 5 torsions per torsion parameter) Better torsiondrive dataset for benchmark will be submitted soon.