Metals, Alloys & Ceramics

Uncover the next generation of inorganic materials with digital chemistry

Digital chemistry for materials design

Discover and optimize inorganic materials at the molecular level

Structures, morphologies, and compositions are important factors for the properties of inorganic materials, and understanding structure-property relationships at the atomic level is critical for optimal materials design.

Leverage Schrödinger’s Materials Science platform to perform efficient multiscale simulations (quantum mechanics, ab-initio, and molecular dynamics) and build machine learning models to accurately predict these key properties, enabling the design of high-performance inorganic materials.

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Intuitive computational workflows designed by experts in inorganic materials

Easy-to-use system builders for all inorganic material types
Powerful workflows for molecular simulation, machine learning, and data analysis
Dedicated customer support and extensive training resources

Your toolkit for inorganic materials innovation

Gain a deeper understanding of inorganic materials properties

  • Explore the mechanical, magnetic, and dielectric properties of organic and inorganic materials, their surfaces, and interfaces
  • Establish relationships between structure, composition, dimensionality, and key materials parameters
  • Elucidate diffusion, segregation, and intercalation reaction mechanisms
  • Reveal the structure of grain boundaries and dislocations
  • Evaluate factors affecting thermodynamic stability
  • Uncover effects of doping and point defects in semiconductors
  • Understand phase diagrams and mechanisms for phase transformations

Enhance your materials analysis capabilities

  • Enable comprehensive analysis using band structures and projected densities of states, phonon analysis, and free energies and equations of states
  • Simulate Infrared, Raman, and solid-state NMR spectra
Featured courseMolecular modeling for materials science applications

Molecular modeling for materials science applications: Surface chemistry

Online certification course: Level-up your skill set in materials surface modeling

Learn how to apply industry-leading computational software to predict key properties of reaction in solids and on surfaces for bulk crystals and inorganic solids with automated workflows and machine learning models.

  • Self-paced learning content
  • Hands-on access to Schrödinger software
  • Guided and independent case studies
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Key Products

Learn more about the key computational technologies available to progress your research projects.


Integrated graphical user interface for nanoscale quantum mechanical simulations


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


Automated, scalable solution for the training and application of predictive machine learning models

Training Tutorials

Building and manipulating crystal structures
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Electronic structure calculations of bulk crystals using Quantum ESPRESSO
View tutorial
Modeling Surfaces
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Periodic descriptors for inorganic solids
View tutorial


Browse the list of peer-reviewed publications using Schrödinger technology in related application areas.

Benchmarking machine learning descriptors for crystals

Sonpal A, et al. Machine Learning in Materials Informatics: Methods and Applications, Chapter 6, 111-126, 2022

Structural investigation, quantum chemical calculation, energy framework analysis and MIC studies of silver and cobalt complexes of 4-amino-N-(4, 6-dimethyl-2 pyrimidinyl) benzenesulfonamide in presence of secondary ligand

Socha BN, et al. Inorganic Chemistry Communications.
Volume 154, August 2023, 110936

Software and services to meet your organizational 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.

Support & Training

Access expert support, educational materials, and training resources designed for both novice and experienced users.