foundry-ml

foundry_g4mp2_solvation_v1-2

High-accuracy G4MP2 solvation-energy data — supports ML for quantum-chemical accuracy on aqueous and organic systems.

Rows: 130,258
On disk: 110 MB
Downloads: 24
Updated: Dec 28

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Column statistics

How the columns are distributed

Over 130,258 rows of default/train

A

float

min: 0
median: 3.09
mean: 9.99
max: 620k

B

float

foundry_g4mp2_solvation_v1-2

How the columns are distributed

A

B

C

R2

alpha

atomic_charges

bandgap

cv

g

g4mp2_0k

g4mp2_atom

g4mp2_energy

g4mp2_enthalpy

g4mp2_free

g4mp2_hf298

h

homo

inchi_0

inchi_1

lumo

mu

n_atom

n_electrons

n_heavy_atoms

smiles_0

smiles_1

sol_acetone

sol_acn

sol_dmso

sol_ethanol

sol_water

u

u0

u0_atom

xyz

zpe