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@@ -57,3 +57,5 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 # Video files - compressed
 *.mp4 filter=lfs diff=lfs merge=lfs -text
 *.webm filter=lfs diff=lfs merge=lfs -text
+raw/gdb9.sdf filter=lfs diff=lfs merge=lfs -text
+raw/gdb9.sdf.csv filter=lfs diff=lfs merge=lfs -text

raw/QM9_README

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+QM9 is a comprehensive dataset that provides geometric, energetic, electronic and thermodynamic properties for a subset of GDB-17 database, comprising 134 thousand stable organic molecules with up to 9 heavy atoms. All moleucles are modeled using density functional theory (B3LYP/6-31G(2df,p) based DFT).
+
+The data files:
+qm9.sdf: molecular structures
+qm9.sdf.csv: tables for molecular properties
+	"mol_id" - Molecule ID (gdb9 index) mapping to the .sdf file
+	"A" - Rotational constant (unit: GHz)
+	"B" - Rotational constant (unit: GHz)
+	"C" - Rotational constant (unit: GHz)
+	"mu" - Dipole moment (unit: D)
+	"alpha" - Isotropic polarizability (unit: Bohr^3)
+	"homo" - Highest occupied molecular orbital energy (unit: Hartree)
+	"lumo" - Lowest unoccupied molecular orbital energy (unit: Hartree)
+	"gap" - Gap between HOMO and LUMO (unit: Hartree)
+	"r2" - Electronic spatial extent (unit: Bohr^2)
+	"zpve" - Zero point vibrational energy (unit: Hartree)
+	"u0" - Internal energy at 0K (unit: Hartree)
+	"u298" - Internal energy at 298.15K (unit: Hartree)
+	"h298" - Enthalpy at 298.15K (unit: Hartree)
+	"g298" - Free energy at 298.15K (unit: Hartree)
+	"cv" - Heat capavity at 298.15K (unit: cal/(mol*K))
+	"u0_atom" - Atomization energy at 0K (unit: kcal/mol)
+	"u298_atom" - Atomization energy at 298.15K (unit: kcal/mol)
+	"h298_atom" - Atomization enthalpy at 298.15K (unit: kcal/mol)
+	"g298_atom" - Atomization free energy at 298.15K (unit: kcal/mol)
+*"u0_atom" ~ "g298_atom" are calculated from the differences between "u0" ~ "g298" and sum of reference energies of all atoms in the molecules, as given in https://figshare.com/articles/Atomref%3A_Reference_thermochemical_energies_of_H%2C_C%2C_N%2C_O%2C_F_atoms./1057643
+
+Reference:
+Blum, Lorenz C., and Jean-Louis Reymond. "970 million druglike small molecules for virtual screening in the chemical universe database GDB-13." Journal of the American Chemical Society 131.25 (2009): 8732-8733.
+Ramakrishnan, Raghunathan, et al. "Quantum chemistry structures and properties of 134 kilo molecules." Scientific data 1 (2014): 140022.

raw/gdb9.sdf

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+size 235434378

raw/gdb9.sdf.csv

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+version https://git-lfs.github.com/spec/v1
+oid sha256:73a67793e3cfa9660f001278bd019c143f57e4785db537a01811cf2ce72aa7eb
+size 27685401