Materials And Processes Simulations (MAPS)

MAPS is a modeling platform with state-of-the-art user-friendly graphical interface for model building of any types of materials ,properties simulation and powerful analysis capability.

Features & Capabilities
MAPS is a multiscale simulation environment in the fields of Quantum, Classical & Mesoscale and Engineering. In particular MAPS offers plugins and binaries for the following simulation engines (more information follows):
  • Quantum: NWChem, Quantum Espresso, ABINIT, MNDO, Transition /state Locator
  • Classical & Mesoscale: LAMMPS, Gromacs, Cassandra, Towhee, ReaxFF
  • Engineering: Machine Learning modeling, SciThem (SAFT, PC-SAFT, e-PC-SAFT equations of state)
  • Extra tools: Alvadesc, Chameleon
MAPS is also a powerful analysis toolbox which allows to load output files of simulations you have performed with the simulation engines supported by MAPS and perform the relevant analysis with the tools available therein.

MAPS is built on an architecture that allows fast development and deployment of new functionality and extension of the existing one. With a basic knowledge of Python scripting it is possible to quickly create powerful Python scripts that allow to model, simulate and analyze complex systems exactly in the way one needs.


MAPS includes visualization capability for the visual inspection of complex systems (atomistic and mesoscopic) as well as of all types of physicochemical properties. Seamless zooming of structures from the atomistic to mesoscopic level and reverse mapping from mesoscopic structures back to atomistic systems is easily achieved with MAPS, and the corresponding potential transformations are also automated. Finally, MAPS offers full control of job execution as well as the possibility to read many output file formats and create all input files for all simulation engines supported by MAPS.

Modeling Workflow

In modern industrial R&D projects materials scientists and engineers need to build efficient correlations between the macroscopic properties of a system and the microscopic characteristics of the materials involved. In such a project several candidates need to be considered. Molecular simulation technology offered within MAPS allow to address all aspects of materials design ranging from quantum mechanics to thermodynamics and to get the relevant insights for efficient product and process design. MAPS infrastructure offers a unique combination of simulation technology, data management via its built-in database, and Python based scripting of its functionality that allows to prepare and execute sophisticated simulation protocols. A protocol can combine all tasks a scientist needs to execute, and this can be repeated for a large number of models.

 Map1



Map2



Map3
map4    map5    map6
                                                                           
                                                                      MAPS Packages
  QUANTUM :
QUANTUM ESPRESSO / ABINIT Plugins

A versatile package for first principles periodic quantum calculations of materials and nano system properties

NWChem Plugin

An ab initio software for studying chemical reactions, structural, electronic and other molecular properties

MNDO Plugin

A semi-empirical quantum package for studying chemical reac­tions, structural, electronic and many other molecular properties

TRANSITION STATE LOCATOR Plugin

Locate transition states on the potential energy surface of mol­ecules and solids to predict reaction pathways

TURBOMOLE / VASP / MOPAC GUIs

GUIs for ab initio TURBOMOLE, VASP software and for MOPAC semiempirical based quantum simulations tool. for studying chemical reactions, structural, electronic and other molecular properties


  CLASSICAL & MESOSCALE:

AMORPHOUS BUILDER Plugin

State-of-the-art Monte Carlo based technology for building real­istic models of amorphous and nano-structured materials

CONFORMER SEARCH Plugin

A useful tool for systematically generating diverse low-energy conformers based on a torsion-driving approach

CROSS-LINK BUILDER Plugin

A python script for building cross-linked polymers using molec­ular dynamics and mechanics simulations of periodic systems

 FHMIXING Plugin

A Monte Carlo based simulation engine for the rapid estima­tion of thermodynamic properties of binary mixtures

LAMMPS ATOMISTIC & DPD / GROMACS Plugins

World leading comprehensive package for force-field based simulations

VOTCA Plugin

A tool for the development of mesoscopic and coarse-grained force fields based on atomistic simulations

 TOWHEE / CASSANDRA Plugins

Monte Carlo simulations of periodic materials in various ensembles

REAXFF ANALYSIS Plugin

Classical molecular dynamics simulations for large scale reactive systems & extend observation time accessed from QM modeling

CHAMELEON (extra)

A Monte Carlo simulation engine using Chain Altering moves for relaxing complex structures at both atomistic and mesoscale







    ENGINEERING:
SCITHERM Plugin

Predict physical properties of single component and multicom­ponent mixtures

SCIPHARMA Plugin

Tool for calculating solubility of pharmaceuticals by using a PC-SAFT-based approach

 MAPS DATABASE Plugin

Improve your workflows and avoid repeated work by saving your molecules, experiments and study tables into shared database(s)

QSAR Plugin

Quantitative structure activity relationships (QSAR/QSPR) from thousands of molecular descriptors, to describe biological activity or empirical molecular properties

 ALVADESC DESCRIPTORS (Extra)

More than 5000 chemical descriptors available in a MAPS study table for the development of Machine Learning models

PYTHON SCRIPTING

Scripting makes it possible to automate tasks in MAPS and al­lows the user to extend or customize functionality
  EXTRA MODULES:
CHAMELEON

A Monte Carlo simulation engine using Chain Altering moves in order to relax complex structures at both atomistic and mesoscale

 ALVADESC DESCRIPTORS

More than 5000 chemical descriptors available in a MAPS study table for the development of Machine Learning models
Webinars  Show case  Case Studies  Publications  and Click Here to know more about the software Materials And Processes Simulations (MAPS)
Contact Us for purchasing a license for the software Materials And Processes Simulations (MAPS)
Click Here to request a Trial license of Materials And Processes Simulations (MAPS)