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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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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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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