Schrödinger releases new features for composite matrix simulation

Schrödinger (New York, N.Y., U.S.) continuously strives to develop scientific solutions to optimize and formulate advanced materials via atomic-scale materials analysis and design. The company shares additional scientific capabilities, usability improvements and performance enhancements to its 2025-1 software release, which is now available for Schrödinger users to download.

The material informatics company provides quarterly platform usability and technological improvements. Of particular note is automated MARTINI coarse-graining for specialty chemicals and polymers. According to the company, digital transformation can be achieved with physics-based simulation using the automated coarse grain molecular dynamics simulations for thermoplastic polymers. Users are able to set up and run MARTINI coarse-grained simulations to predict key properties such as phase separation for thermoplastic matrix polymers using automated mapping and parameterization technologies.

Additional release highlights include:

• Machine learning for optoelectronic properties. Instantly predicting orbital energies and other optoelectronic properties of molecular materials is made possible via pre-trained machine learning models.
• Molecular ellipsometry simulation. Users can predict birefringence properties such as directional extinction coefficient for films with molecular anisotropy.
• The OLED device designer digitally designs, manages and visualizes OLED devices via the graphical user interface.
• Defect energy calculation predict energy of formation for atomic defects in solid-state materials such as vacancies, interstitials and substitutions.
• Phase diagrams enable users to plot, analyze and manage phase diagrams of multicomponent materials systems.
• Thin plane shear simulation computes plane shear friction at materials interfaces for processing applications.

A complete list of other release features can be viewed here.