MS Maestro

Complete modeling environment for your materials discovery

Materials Science: Maestro
Energy Capture Storage

Discover better materials, faster

MS Maestro is a streamlined interface for atomic-scale structural visualization, cutting-edge physics-based computational modeling, and machine learning workflows for materials discovery and analysis. MS Maestro provides insights into the mechanisms and properties of materials and chemical systems in a wide range of technological applications such as catalysis, polymers, batteries, consumer packaged goods, renewable energy, and semiconductors to accelerate materials innovation.


Supercharge materials discovery with an integrated molecular modeling platform

Unified molecular modeling environment

  • Access integrated workflows and analysis tools with automated simulations powered by quantum mechanics (QM), molecular dynamics (MD), and molecular mechanics (MM)
  • Benefit from pre-configured and customizable workflows for performing best-in-class molecular simulations

Portal to state-of-the art machine learning workflows

  • Take advantage of advanced machine learning and informatics tools for chemistry
  • Access pre-built machine learning models for predicting key materials properties
  • Automate model building and validation processes with the support of wide feature space and a variety of regression methods

Intuitive, full-featured structure builders

  • Build realistic structural and system models of any materials type, including crystals, organometallic complexes, polymers, surfaces, interfaces, and more
  • Quickly and accurately render large-scale, complex materials models in 3D workspace

Intuitive chemical enumeration capabilities

  • Generate and store chemical structures through structural enumeration using advanced combinatorial chemistry tools
  • Build and manage large-scale chemical libraries with graphical user interface

Remote job management & cross-platform support

  • Manage large-scale computational modeling and simulation tasks on local/remote compute servers across Linux, Windows, Mac, and cloud
  • Make Maestro accessible to teams in a secure, virtual cloud environment
Integrated with LiveDesign for collaboration & model deployment

Integrated with LiveDesign for collaboration & model deployment

  • Crowdsource ideas and interactively revise design strategies with your colleagues — anytime, anywhere
  • Break down data silos and gain real-time access to all project data — virtual and experimental — in a single centralized platform

Case Studies

Discover how Schrödinger technology is being used to solve real-world research challenges.

Molecular dynamics simulations accelerate the development and optimization of recyclable tire materials

Molecular dynamics and coarse-grained simulations facilitate the design of new eco-friendly cosmetic formulations

De novo design of hole-conducting molecules for organic electronics

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Broad applications across materials science research areas

MS Maestro provides a unified entry point for discovering molecular insights and accessing integrated solutions for:

Polymeric Materials
Complex Formulations
Energy Capture & Storage
Organic Electronics
Thin Film Processing
Catalysis & Reactivity
Metals, Alloys & Ceramics
Schrödinger Suite Release 2023-4

Materials Science Product Guide

Explore our complete guide to Schrödinger’s Materials Science products

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Software and services built for your needs

Software Platform

Deploy digital materials discovery workflows with a comprehensive and user-friendly platform grounded in physics-based molecular modeling, machine learning, and team collaboration.

Research Services

Leverage Schrödinger’s expert computational scientists to assist at key stages in your materials discovery and development process.

Training & Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.


Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.