schnetpack.datasets

Molecules

QM9	QM9 benchmark database for organic molecules.
MD17	MD17 benchmark data set for molecular dynamics of small molecules containing molecular forces.
rMD17	Revised MD17 benchmark data set for molecular dynamics of small molecules containing molecular forces.
ANI1	ANI1 benchmark database.
ISO17	ISO17 benchmark data set for molecular dynamics of C7O2H10 isomers containing molecular forces.
MD22	MD22 benchmark data set for extended molecules containing molecular forces.
QM7X	QM7-X a comprehensive dataset of > 40 physicochemical properties for ~4.2 M equilibrium and non-equilibrium structure of small organic molecules with up to seven non-hydrogen (C, N, O, S, Cl) atoms.
TMQM	tmQM database of Ballcells 2020 of inorganic CSD structures.

Materials

MaterialsProject	Materials Project (MP) database of bulk crystals.
OrganicMaterialsDatabase	Organic Materials Database (OMDB) of bulk organic crystals.