Best Materials Science Software
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Compare the Top Materials Science Software as of January 2026
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What is Materials Science Software?
Materials science software is designed to help scientists, engineers, and researchers analyze, model, and simulate the properties and behaviors of different materials. These tools are used to explore the relationship between a material's structure, its properties, and its performance under various conditions. Materials science software typically includes capabilities for molecular dynamics simulations, finite element analysis (FEA), and materials property databases, enabling users to predict how materials will behave in real-world applications. It is widely used in industries such as aerospace, automotive, electronics, and energy, where the development of new materials with specific characteristics is critical. By offering insights into the design and behavior of materials, these tools accelerate innovation, improve product quality, and reduce the risk of material failure. Compare and read user reviews of the best Materials Science software currently available using the table below. This list is updated regularly.
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1
ProSteel
Bentley
With ProSteel software you can efficiently create accurate 3D models for structural steel, metal work, and steel assemblies. You can then quickly generate design drawings, fabrication details, and schedules that automatically update whenever the 3D model changes. Additionally, detailed output to CNC machines automates the steel fabrication process. ProSteel fully supports your construction and planning tasks for structural steel and metal work in a 3D modeling environment. Working with AutoCAD or MicroStation, you get an intuitive and integrated multi-material modeler perfectly suited to layout complex structures, produce shop drawings, assemble all your connections, and manage your bills of materials. Quickly extract 2D drawings that automatically update when the 3D model changes. Easily exchange information with other disciplines thanks to interoperability with other Bentley and third-party applications.Starting Price: $4,193 per year -
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Grantu EduPack
Ansys
Ansys Granta EduPack, formerly CES EduPack, is a unique set of teaching resources that help academics enhance courses related to materials across engineering, design, science and sustainable development. Granta EduPack provides support to enhance undergraduate materials education. EduPack includes a database of materials and process information, materials selection tools and a range of supporting resources. EduPack is divided into three levels so that students can access a suitable level of information as they progress through their studies. Granta EduPack has also been designed to support a wide variety of teaching styles, from the design and science-led approaches to problem-based teaching. The database and tools are divided into three levels so that students can access a suitable level of information as they progress through their studies, from pre-university up to postgraduate courses. -
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Ansys Lumerical Multiphysics is a photonics component simulation software that enables the seamless design of photonic components by capturing multiphysics effects, including optical, thermal, electrical, and quantum well interactions, within a unified design environment. Tailored for design engineering workflows, this intuitive product design software offers a fast user experience, facilitating rapid design exploration and providing detailed insights into real-world product performance. It combines live physics and accurate high-fidelity simulation into an easy-to-use interface, supporting faster time-to-market. Key features include a finite element design environment, integrated multiphysics workflows, comprehensive material models, and capabilities for automation and optimization. The suite of solvers and seamless workflows in Lumerical Multiphysics accurately capture the interplay of physical effects in modeling both passive and active photonic components.
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4
Digimat
e-Xstream engineering
e-Xstream engineering develops and commercializes the Digimat suite of software, a state-of-the-art multi-scale material modeling technology that speeds up the development process for composite materials and structures. Digimat is a core technology of 10xICME Solution and is used to perform detailed analyses of materials on the microscopic level and to derive micromechanical material models suited for multi-scale coupling of the micro- and macroscopic level. Digimat material models provide the means to combine processing simulation with structural FEA. This means to move towards more predictive simulation by taking into account the influence of processing conditions on the performance of the finally produced part. As an efficient and predictive tool Digimat helps its users to design and manufacture innovative composite materials and parts with great efficiency in time and costs. -
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Ansys LS-DYNA
Ansys
Ansys LS-DYNA is the industry-leading explicit simulation software used for applications like drop tests, impact and penetration, smashes and crashes, occupant safety, and more. Ansys LS-DYNA is the most used explicit simulation program in the world and is capable of simulating the response of materials to short periods of severe loading. Its many elements, contact formulations, material models and other controls can be used to simulate complex models with control over all the details of the problem. LS-DYNA delivers a diverse array of analyses with extremely fast and efficient parallelization. Engineers can tackle simulations involving material failure and look at how the failure progresses through a part or through a system. Models with large amounts of parts or surfaces interacting with each other are also easily handled, and the interactions and load passing between complex behaviors are modeled accurately. -
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Ansys Autodyn
Ansys
Simulate the response of materials to events ranging from short duration severe mechanical loadings, high pressures and even explosions. Ansys Autodyn provides advanced solution methods without compromising ease of use. Ansys Autodyn makes it easy to quickly understand and simulate large material deformation or failure. Autodyn has a range of models to represent complex physical phenomena such as the interaction of liquids, solids and gases; the phase transitions of materials; and the propagation of shock waves. By Integrating within Ansys Workbench and its own native-user interface, Ansys Autodyn has long led the industry in ease of use, enabling you to produce accurate results with the least amount of time and effort. The smooth particle hydrodynamics (SPH) solver completes the picture to provide everything needed for explicit analysis. Ansys Autodyn lets you select from different solver technologies so the most effective solver can be used for a given part of the model. -
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Ansys Granta
Ansys
The market-leading Ansys Granta products have been developed over 25 years to enable you to capture, safeguard and capitalize on your organization’s Material Intelligence. Ansys helps businesses digitalize their company’s materials knowledge, choose the right materials for their products, and provide resources for materials education. Ansys Granta offers a range of materials information management software, designed for companies to realize their in-house Material Intelligence. Ansys Granta MI™ offers a scalable solution to create, control and store your company's valuable material data, offering seamless integration with leading CAD, CAE and PLM systems for enterprise-wide consistency. Make smarter materials choices with Ansys Granta Selector. Trade-off various materials properties from a comprehensive database to help you select the best-suited material for the application. Boost your simulation accuracy with access to our unrivalled materials data library. -
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Signals Notebook
Revvity Signals
Signals Notebook has a modern user interface like the ones on all your personal apps, the need for training is negligible. You will be up and running in no time. That’s part of the reason Signals Notebook is the electronic lab notebook of choice for companies as to whether it’s a team of 4-5 research scientists to the largest biotechs and pharmaceutical companies in the world. Flexibility and breadth to support wide range of workflows now and in the future — including both chemistry, biology, formulations, analytical sciences, and materials sciences. Over 1 million scientists at 4000 organizations count on Signals Notebook to help them streamline their workflows. Structured data capture with APIs and interfaces for integration with instruments, in-house systems, and databases. -
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Simcenter Femap
Siemens Digital Industries
Simcenter Femap is an advanced simulation application for creating, editing, and inspecting finite element models of complex products or systems. You can use advanced workflows in Simcenter Femap to model components, assemblies, or systems, to then determine a model’s behavioral response when subjected to real-world conditions. In addition, Simcenter Femap provides powerful data-driven and graphical results visualization and evaluation, which in combination with the industry-leading Simcenter Nastran, delivers a comprehensive CAE solution that improves product performance. In the quest to make products lighter yet stronger, manufacturers are increasing their use of composite materials. Simcenter is at the leading edge of composites analysis through continuous development of material models and element types. Simcenter speeds the entire process for simulating laminate composite materials through a seamless connection to composites design. -
10
Dotmatics
Dotmatics
Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making. Combining a workflow and data platform with best-of-breed applications, we offer the first true end-to-end solutions for biology, chemistry, formulations, data management, flow cytometry, and more. Trusted by more than 2 million researchers from the world’s leading biopharma, chemicals and materials enterprises, and academic institutions, we are dedicated to working with the scientific community to help make the world a healthier, cleaner and safer place to live. Learn more about our platform and products, including GraphPad Prism, Geneious, SnapGene, Protein Metrics, LabArchives, and more. -
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Materials Zone
Materials Zone
From materials data to better products, faster! Accelerates R&D, scale-up, and optimizes manufacturing QC and supply chain decisions. Discover new materials, use ML guidance to forecast outcomes, and achieve faster and improved results. Build a model on your way to production. Test the model's limits behind your products to design cost-efficient and robust production lines. Use models to predict future failures based on supplied materials informatics and production line parameters. The Materials Zone platform aggregates data from independent entities, materials providers, factories, or manufacturing facilities, communicating between them through a secured platform. By using machine learning (ML) algorithms on your experimental data, you can discover new materials with desired properties, generate ‘recipes’ for materials synthesis, build tools to analyze unique measurements automatically, and retrieve insights. -
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SIMHEAT
TRANSVALOR
Induction heat treatment simulation provides comprehensive information about temperature gradient from surface to core and also the location of areas where phase transformations occur. SIMHEAT® can monitor the impact of current frequency, coil geometry and even concentrators’ location within the heat affected zone. Material modelling considers electrical and magnetic properties that are temperature-dependent. SIMHEAT® can be used as a standalone solution or in combination with Transvalor software. The perfect interoperability guarantees seamless results transfer from one solution to another. All the capabilities and functionalities of SIMHEAT® are also integrated in our FORGE® software, dedicated to the simulation of hot, semi-hot and cold forming processes. -
13
InQuanto
Quantinuum
Quantum computing offers a path forward to rapid and cost-effective development of new molecules and materials. InQuanto, a state-of-the-art quantum computational chemistry platform, represents a critical step toward this goal. Quantum chemistry aims to accurately describe and predict the fundamental properties of matter and hence is a powerful tool in the design and development of new molecules and materials. However, molecules and materials of industrial relevance are complex and not easy to accurately simulate. Today’s capabilities force a trade to either use highly accurate methods on the smallest-sized systems or use approximating techniques. InQuanto’s modular workflow enables both computational chemists and quantum algorithm developers to easily mix and match the latest quantum algorithms with advanced subroutines and error mitigation techniques to get the best out of today’s quantum platforms. -
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NobleAI
NobleAI
NobleAI enables companies to accelerate the development of better-performing, more environmentally sustainable, and reliably sourced chemical & material products. At NobleAI, we believe that materials science and chemistry are key to building a sustainable world and that AI is essential to unlock this potential. NobleAI’s science-based AI is a powerful fusion of novel artificial intelligence techniques and all available scientific knowledge, optimized for product development. This combination of data-driven insights and scientifically guided design delivers much higher levels of accuracy with far less data and training time. This delivers deeper insights while exhibiting greater transparency, interpretability, and scientific fidelity. -
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ExoMatter
ExoMatter
The ExoMatter Platform for Materials R&D offers easily searchable, AI-enriched data for scientific materials screening. Searching simultaneously by chemical, physical, mechanical, sustainability and cost properties, ExoMatter identifies the most viable candidates for any product, and empowers scientists to run custom simulations with them. Designed by material scientists for material scientists, ExoMatter enables the focus on innovative, cost-effective inorganic material candidates for any product, allows efficiency in the lab and prepares the ground for a sustainable world. Founded in 2022 as a spin-off from the German Aerospace Center, ExoMatter has worked with leading companies like Bosch Siemens Hausgeräte (BSH), Infineon, and Airbus. -
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BIOVIA Materials Studio
Dassault Systèmes
BIOVIA Materials Studio is a comprehensive modeling and simulation environment designed to enable researchers in materials science and chemistry to predict and understand the relationships between a material’s atomic and molecular structure and its properties and behavior. Utilizing an "in silico first" approach allows for the optimization of material performance in a cost-effective virtual setting prior to physical testing. It supports a wide range of materials, including catalysts, polymers, composites, metals, alloys, pharmaceuticals, batteries, and more. It offers tools for quantum, atomistic, mesoscale, statistical, analytical, and crystallization simulations, facilitating the design of advanced materials across various industries. Features include the ability to accelerate innovation, reduce R&D costs through virtual screening, and improve efficiency by automating best practices within Pipeline Pilot. -
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BIOVIA ONE Lab
Dassault Systèmes
BIOVIA ONE Lab is a comprehensive laboratory informatics solution designed to streamline workflows, enhance collaboration, and accelerate research across various scientific domains. It provides a unified environment for managing all laboratory data and processes, enabling scientists to make better decisions faster. ONE Lab is leveraged by companies across multiple industries, including Life Sciences, Consumer Packaged Goods, Energy & Materials, and more. It can be deployed across Research, Development, and QA/QC, with the flexibility to meet the specific needs of scientists in each domain. It manages samples, experiments, data, inventory, equipment, and workflows, integrating with a wide range of laboratory instruments and software to connect existing systems and data seamlessly. ONE Lab removes artificial barriers between ELN, LIMS, LES, equipment integration, and inventory management by employing a single data model across all functional areas. -
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Thermo-Calc
Thermo-Calc
Thermo-Calc is a powerful thermodynamic modeling software used by materials scientists and engineers to generate material properties data, gain insights about materials, understand specific observations, and answer direct questions related to a specific material and/or its processing. It includes several built-in calculators that come standard with all licenses, including the Equilibrium Calculator, Scheil Solidification Simulations, Property Model Calculator, General Model Library, Material to Material Calculator, Pourbaix Diagram Module, and Data Optimization Module (PARROT). Thermo-Calc can be expanded with several Add-on Modules and over 40 available databases, all integrated into one platform, providing a unified working environment. It allows users to calculate the state for a given thermodynamic system to obtain insights such as amounts and compositions of phases, transformation temperatures, solubility limits, driving forces for phase formation, and more. -
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AQChemSim
SandboxAQ
AQChemSim is a cloud-native platform developed by SandboxAQ that leverages Large Quantitative Models (LQMs) grounded in physics and chemistry to revolutionize materials discovery and optimization. By integrating Density Functional Theory (DFT), Iterative Full Configuration Interaction (iFCI), Generative AI, Bayesian Optimization, and Chemical Foundation Models, AQChemSim enables high-fidelity simulations of molecular and material behaviors under real-world conditions. AQChemSim's capabilities include predicting performance under various stresses, accelerating formulation through in silico testing, and exploring sustainable chemical processes. Notably, AQChemSim has demonstrated significant advancements in battery technology by reducing lithium-ion battery end-of-life prediction time by 95%, achieving 35x greater accuracy with 50x less data. -
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DIGIMU
TRANSVALOR
DIGIMU® generates digital polycrystalline microstructures representative of the material's heterogeneities (compliance with the topological characteristics of the microstructure). The boundary conditions applied to the REV are representative of that experienced by a material point at the macroscopic scale (thermomechanical cycle of the considered point). Based on a Finite Elements formulation, the various physical phenomena involved during metal forming processes are simulated (recrystallization, grain growth, Zener pinning due to second phase particles, etc.). In order to improve digital precision and to reduce computation times, the software is capable of providing a precise description of the interfaces (grain boundaries) while using an appropriate number of elements thanks to a fully automated anisotropic meshing and remeshing adaptation technology.
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