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Iskander Altmäe
Iskander Altmäe


Scienomics MAPS: A Multiscale Materials Simulation Platform

Materials design and development is a complex and challenging task that requires a deep understanding of the structure-property relationships of various types of materials. Molecular simulation is a powerful tool that can provide insights into the microscopic characteristics of materials and their macroscopic properties. However, molecular simulation also involves many technical aspects, such as model building, simulation setup, data analysis, and visualization, that can be daunting for non-experts and time-consuming for experts.


Scienomics MAPS is a multiscale materials simulation platform that aims to simplify and streamline the molecular simulation workflow for product design and development. MAPS is a modeling platform with a state-of-the-art user-friendly graphical interface for model building of any types of materials, properties simulation, and powerful analysis capability. MAPS supports various simulation engines and methods, ranging from quantum mechanics to thermodynamics, and allows seamless zooming of structures from the atomistic to mesoscopic level and reverse mapping from mesoscopic structures back to atomistic systems. MAPS also offers a built-in database for data management and a Python scripting environment for customizing and automating the simulation protocols.

One of the features of MAPS is its visualization capability for the visual inspection of complex systems (atomistic and mesoscopic) as well as of all types of physicochemical properties. MAPS can display structures in different representations, such as ball-and-stick, space-filling, or wireframe, and apply various coloring schemes, such as by element, by molecule, or by property. MAPS can also plot properties as scalar fields, vector fields, or contour maps on the structures or on arbitrary planes or surfaces. Moreover, MAPS can create animations of the structures and properties over time or along a reaction coordinate.

Another feature of MAPS is its analysis toolbox, which allows to load output files of simulations performed with the simulation engines supported by MAPS and perform the relevant analysis with the tools available therein. MAPS can calculate various properties, such as energy, temperature, pressure, density, volume, enthalpy, entropy, heat capacity, free energy, radial distribution function, coordination number, bond angle distribution, dihedral angle distribution, hydrogen bond analysis, ring analysis, cluster analysis, diffusion coefficient, viscosity, thermal conductivity, electrical conductivity, dielectric constant, polarizability, dipole moment, quadrupole moment, octupole moment, infrared spectrum, Raman spectrum, NMR spectrum, UV-Vis spectrum, X-ray diffraction pattern, electron density map.

MAPS is a versatile and flexible platform that can be used for various applications in materials science and engineering. Some examples are: designing new polymers with desired properties; optimizing catalysts for chemical reactions; studying phase transitions and phase diagrams; modeling nanomaterials and nanodevices; simulating batteries and fuel cells; predicting solubility and stability of drugs; investigating biomolecular systems and interactions; exploring novel materials for renewable energy; developing smart materials with tunable properties.

Scienomics MAPS is a multiscale materials simulation platform that can help materials scientists and engineers to build efficient correlations between the macroscopic properties of a system and the microscopic characteristics of the materials involved. By using MAPS, users can build the digital twin of the product at the desired scale, simulate its properties, and analyze complex output in a human-readable form.


  • : [MAPS Platform - SCIENOMICS]


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