ANALYZE

MAPS provides a powerful analysis toolkit for all properties generated by the supported simulation engines. In addition MAPS offers a collection of Python based tools that extend its standard analysis capability.

MAPS INSPECTOR
A versatile tool which enables comparison and analysis of molecular structures and simulation results. Using column-hiding and row-filtering, it is easy to zoom-in on the properties of interest and, where appropriate, select groups of atoms in multiple Viewers.

 

TRAJECTORY ANALYSIS
Follow the evolution of a property along a simulation trajectory, map two properties and compute correlation functions. Compute mean square displacement and diffusion coefficients. Obtain structural properties of the systems such as pair distribution functions, radius of gyration, angle and dihedral distributions. Compute and visualize free volume and free surface.

 

POROSITY ANALYSIS
Analyze void in crystalline and amorphous periodic systems. You can identify pores and channels and calculate maximum pore diameters or pore size distribution.

 

DENSITY PROFILE ANALYSIS
Compute the density profiles of molecules along different axis or in a cylindrical or sphere.

 

VISCOSITY ANALYSIS
Calculate the equilibrium (zero shear) viscosity of a liquid. Based on the Green Kubo method, the stress – stress correlation function is calculated from a molecular dynamics simulation and integrated to give the equilibrium shear viscosity.

 

DIFFUSION PATH ANALYSIS
Calculate the minimum energy profile of a sorbate molecule along a line path in well-defined porous media e.g. a zeolite.

 

REAXFF ANALYSIS
Use classical molecular dynamics simulation to study large scale reactive systems and go beyond the observation time typically accessible from quantum mechanics simulation. You can analyze the results of ReaxFF simulations of reactions like combustion, oxidation and polymerization in order to study the effect of various parameters e.g., temperature, pressure and composition.

 

ELASTIC PROPERTIES ANALYSIS
Set up and analyze molecular dynamics simulations with LAMMPS to predict the stress/strain curve and calculate the Young’s modulus and the Poisson ratio of a material.

 

VISUAL PROPERTY ANALYSIS
Visualize iso-surfaces of molecular orbitals, electron density, electrostatic potential, electron localization function. Animate normal modes for visual inspection. Plot density of states, band structure, phonons, infrared, RAMAN, NMR spectra, dielectric and optical properties. Use high quality
capability and create sophisticated plots.

 

THERMODYNAMIC ANALYSIS
Plot enthalpy, entropy, heat capacity and Helmholtz energy as a function of temperature or pressure when vibrational properties of a molecular system have been computed.