Marie: Search Chemistry Knowledge Graph

Result (from Google Knowledge Graph)

Result (from Wolfram Alpha)

Example questions

General Computational Quantum Chemistry

To query computational quantum-related data about molecules

  show me the vibration frequency of H2O2

  find the gaussian files of c8h14

  what is the symmetry number of C8H14

  what is the spin multiplicity of C8H14

  electronic energy of C2H2O2

  show the formal charge of C3H6

  what is the geometry type of C2H2O2

Kinetic and thermodynamic

To query kinetic and thermodynamic data about molecules

  what is the lennard jones well depth of   C2H2O2

  polarizability of C2H2O2

  what is the dipole moment of C2H2O2

  rotational relaxation collision number of   C2H2O2

Reactions and Mechanisms

To query reactions and mechanisms and their properties

  what reaction produces H2 + OH

  is the reaction H + H2O == H2 + OH   reversible

  what reaction has CH4 as reactant

  what mechanism contains CH4 + OH

  reaction rate of H2 + O2 -> H2O

Molecule classes

To query properties of a certain class of molecules.

  mass of aromatic hydrocarbons

  Molecular model of aromatic hydrocarbons

  Chemical structure of aromatic hydrocarbons

Conditional queries

To find molecules meeting certain conditions

  chemical formula of alkanol with heat capacity   less than 15

  mass of aromatic hydrocarbons with mass less   than 170

  aromatic hydrocarbons with mass less than 170   

  chemical formula of alkanol with heat capacity   less than 15

Query by SMILES

To find molecules by their SMILES

  what is the molecular weight of c1ccccc1

  show me the molecular model of CH2=CHCHO

  show me the ionization energy of   C1=CC=CC=C1

  what is the heat capacity of c1=cc=cc=c1

Molecule properties

To query molecule properties

  Molecular weight of ch4

  chemical structure of benzene

  standard enthalpy of formation of methane

  what is the heat capacity of ethanedionic acid


Powered By an Intelligent Natural Language Processor

Explores The Power of Cross Domain Knowledge Graphs