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LiveDesign for Materials Science

Your complete digital materials design lab

LiveDesign for Materials Science

Digitally design, predict, analyze, and collaborate in a single platform

Democratize your digital design process for new materials, formulations, and chemical processes by harnessing the power of physics-based modeling, advanced cheminformatics, chemistry-informed machine learning, virtual design and analysis technologies, and centralized access to project data – all from a single interface.

Real-time collaborative design, modeling, and project management to accelerate materials design

Bridge the gap between your real and virtual data

Break data silos and gain real-time access to all project data — virtual and experimental — in a single centralized platform

Drive faster, better materials design

Empower creativity and capture your best ideas with powerful predictive modeling workflows at your fingertips

Centralize collaboration and decision-making

Crowdsource ideas and interactively revise design strategies with your colleagues – anytime, anywhere

Key Capabilities

Data visualization and management

Intuitive, user-friendly tools to import compounds from files, run computational models, and view 3D results. Search for experimental data, add custom formulas, and flag interesting compounds for follow-up.

Deploying and tracking predictive models

Sophisticated, expert tools to set up and modify complex scientific simulations and enable everyone on the team to run the simulations on imported or sketched materials. Computational results automatically appear side-by-side with other data of the same material.

Data analysis and machine learning

Customized and focused insights into data with comprehensive, easy-to-use data analysis tools, such as multi-parameter optimization (MPO), multi-dimensional plots, tile view, and form view. Machine learning technology embedded on the platform speeds up material design cycles.


Functionality for a broad range of industries

Customize LiveDesign for various materials applications and project areas

Organic Electronics

Organic Electronics

Automate and streamline sophisticated molecular and bulk simulations and analysis to predict important optoelectronic properties, while assessing the key performance of novel electronic materials based on both physics-based and data-driven methods

Catalysis & Reactivity

Catalysis & Reactivity

Efficient, highly-automated solutions for computational design of catalytic and non-catalytic reactivity leveraging the combination of quantum mechanics, molecular dynamics, and machine learning

Thin Film Processing

Thin Film Processing

Apply machine learning technology to experimental and simulated data to find out how properties of chemicals, process conditions, and integration schemes all contribute to the final performance of devices in areas such as logic, memory, sensing, or energy conversion

Polymeric Materials

Polymeric Materials

Design polymer monomers and formulations with embedded polymer sketching and integration of predictive models including machine learning and physics-based simulations

Energy Capture & Storage

Energy Capture & Storage

Optimize electrolyte formulations, electrode structure, and cell-level performance simultaneously using advanced informatics, hierarchical machine-learning, and multi-scale physics-based simulations

FeaturedDramatically improving hit rates with a modern virtual screening workflow

An automated workflow for rapid large-scale computational screening to meet the demands of modern catalyst development

Learn how Schrödinger’s AutoRW and LiveDesign enable rational catalyst design in an automated, accelerated, and collaborative manner on a single, collaborative web-based platform.

Read the white paper

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.