EXPLORE

Build > Simulate > Analyze in the world of materials

EXPLORE

Build > Simulate > Analyze in the world of materials

build

build

The builders within the MAPS platform provide graphical interfaces for model building of any type of materials including catalysts, (nano-) composites, polymeric systems, crosslinked networks, micella, pharmaceuticals, alloys, semiconductors, interfaces, bilayers; microporous, crystalline, amorphous materials and many more in atomistic and mesocopic representations. Capabilities also include, sketching in 3D, importing structures from database, easy manipulation of structures, visualization and rendering for high quality printing or presentations and for animated movie creations.

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simulate

The MAPS platform offers plugins and Graphical User Interfaces to proprietary and third party simulation engines in Materials Science. MAPS users can quickly setup calculations with the most advanced codes in the QUANTUM, CLASSICAL & MESOSCALE, THERMODYNAMICS and INFORMATICS domains. Typical calculations that can be executed include molecular dynamics simulations and Monte Carlo simulations, structure relaxation in periodic or molecular systems using both classical and quantum mechanics tools. Trajectory can be generated and then later analyzed using the appropriate tools. Additional simulations can be performed using PC-SAFT and related methods for thermodynamics modeling. Structure Activity/Property Relationships (QSAR/QSPR) can be build using sophisticated Machine Learning algorithms.

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analyze

Scienomics offers a series of analysis tools capable of generating useful information from the results generated by our simulation engines. This includes a trajectory analysis tool for MD and MC calculations, filtering and comparing results with the MAPS Inspector and many specialized tools for specific properties. Structural, energetic, mechanical, transport, thermal, rheological and electronic properties can be calculated and connected with experimental results for all types of materials. Porous and confined materials can be studied with respect to their porosity as well their free volume and surface characteristics. Customers can also analyze chemical reactions, both from classical (ReaxFF, COMB3) and quantum mechanics calculations.

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