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Jaguar for Materials Science

Quantum mechanics solution for rapid and accurate prediction of molecular structures and properties

Jaguar for Materials Science

Structure prediction of molecular systems at unmatched speed

Jaguar is a well-validated, robust, high-performance quantum mechanics package that specializes in fast predictions of electronic structure and properties for molecular systems of all sizes via the use of pseudospectral density functional theory (PS-DFT) based method which scales favorably with system size.

Jaguar can also be used for the ab initio-assisted design and high throughput virtual screening of new materials solutions with novel or enhanced properties for a variety of applications such as catalysts, batteries, organic electronics, and more.

Key Capabilities

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Perform a wide range of QM calculations

Including geometry optimization, transition state search, thermo-chemical properties, implicit solvation, spectra prediction, and more

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Access a diversity of DFT functionals

With analytic second derivatives and dispersion corrections

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Speed up calculations at a negligible loss of accuracy

Using the optional pseudospectral approximation

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Use automated workflows for advanced analysis

Including pKa prediction, conformationally-averaged VCD and ECD spectroscopy, tautomer generation and ranking, heat of formation, etc.

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Generate publication-quality 3D surfaces

Including molecular orbitals, electrostatic potential projected on isodensity, spin density, non-covalent interactions, etc.

Case Studies

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

Innovation in atomic-level processing with atomistic simulation and machine learning

De Novo design of hole-conducting molecules for organic electronics

Accelerating the design and optimization of OLED materials using active learning

Jaguar Datasheet for Materials Science

Learn more about the technical details of Jaguar and its applications.

Broad applications across materials science research areas

Get more from your ideas by harnessing the power of large-scale chemical exploration and accurate in silico molecular prediction.

Catalysis & Reactivity
Energy Capture & Storage
Organic Electronics
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Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Materials Science
Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance
Materials Science
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and thestudy of the effect of the quinoxalinone core in the pi-electron bridge on thelinear and nonlinear optical properties
Materials Science
Chemical reaction networks explain gas evolution mechanisms in Mg-Ion batteries
Materials Science
Synthesis of indole-based chromophores with a tricyanofuranyl acceptor and the study of the effect of the quinoxalinone core in the –electron bridge on the linear and nonlinear optical properties
Materials Science
Tuning Nitrogen-Doped Carbon Electrodes via Synthesis Temperature Adjustment to Improve Sodium-and Lithium-Ion Storage
Materials Science
Elementary Decomposition Mechanisms of Lithium Hexafluorophosphate in Battery Electrolytes and Interphases
Materials Science
Multiscale calculation of carrier mobility in organic solids through the fine-tuned kinetic Monte Carlo simulation
Materials Science
A Molecular-Switch-Embedded Organic Photodiode for Capturing Images against Strong Backlight
Materials Science
Dense Local Triplet States and Steric Shielding of a Multi-Resonance TADF Emitter Enable High-Performance Deep-Blue OLEDs
Materials Science
Theoretical predictions of nonlinear optical characteristics of Y-type chromophores with quinoxaline moieties in a bridge

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.