Alternatives to AQChemSim
Compare AQChemSim alternatives for your business or organization using the curated list below. SourceForge ranks the best alternatives to AQChemSim in 2026. Compare features, ratings, user reviews, pricing, and more from AQChemSim competitors and alternatives in order to make an informed decision for your business.
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SDS Manager
SDS Manager
SDS Manager is a leading provider of Safety Data Sheet (SDS) management systems, offering one of the largest SDS databases with over 14 million documents available in 25 languages. With SDS Manager, employees can easily access Safety Data Sheets directly from their mobile devices by scanning QR code posters placed in work areas where chemicals are used, enhancing safety and compliance in the workplace. Our automated data extraction feature allows you to add SDS files to your library with zero typing required, streamlining the process and ensuring accuracy. The one-click Secondary Container Labeling provides an efficient solution for enhancing safety and regulatory compliance Receive alerts on restricted substances in the chemicals you utilize, including those listed under REACH - ECHA, California Proposition 65, ZDHC, and more. The Chemical Risk Assessment function is designed to evaluate and manage the risks associated with handling and storing chemicals. -
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ChemicalSafety
Chemical Safety Software
ChemicalSafety offers a comprehensive suite of environmental health and safety software applications. Features include GHS Labeling, Safety Data Sheets, Chemical Inventory Tracking, Hazardous Waste Management, Environmental Regulatory Reporting, and Employee Workplace Safety & Compliance. Everything you need to track your chemical inventory and hazardous waste from beginning to end. EMS addresses all of the special issues associated with storing, using, and disposing of hazardous materials. Safety Data Sheets: Manage and Distribute SDS's Online. A cloud-based safety data sheet management solution. Easy online access for all employees. Monitor and manage all aspects of employee and workplace safety including safe storage and use of chemicals, alerts and notifications, employee training requirements and site incident tracking with corrective actions. -
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Mar-Kov
Mar-Kov Computer Systems
Mar-Kov is a leading provider of cost-effective software solutions for the pharmaceutical, chemical, cosmetics, flavors and fragrance, paints and coatings, and food industries. Delivering robust traceability solutions for process, batch, and formulation-based manufacturers, Mar-Kov helps businesses automate daily routine processes and streamline their operations while adhering to requirements of the HACCP, FDA, and other regulatory requirements. The solution also promotes paperless inventory by leveraging barcoding and an electronic batch recording system.Starting Price: $200/month -
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AQBioSim
SandboxAQ
AQBioSim 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, AQBioSim enables high-fidelity simulations of molecular and material behaviors under real-world conditions. AQBioSim's capabilities include predicting performance under various stresses, accelerating formulation through in silico testing, and exploring sustainable chemical processes. Notably, AQBioSim 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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Osium AI
Osium AI
Osium AI is an AI-powered software platform that enables industry leaders to accelerate the development of sustainable and high-performance materials and chemicals. By leveraging proprietary technology developed by experts with over a decade of experience in AI and multiple AI patents, Osium AI offers a unified solution covering every step of the materials and chemicals development cycle, from formulation and characterization to scale-up and manufacturing. It allows users to predict any material or chemical property in just a few seconds, design optimal routes for R&D experiment planning, analyze material characteristics and defects swiftly, and optimize existing processes to decrease costs, enhance properties, and reduce CO₂ emissions. Osium AI's software is designed to help with any R&D project and adapts to evolving needs, enabling efficient scaling of developments. -
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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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Avogadro
Avogadro
Avogadro is an advanced molecule editor and visualizer designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. Avogadro is a free, open-source molecular editor and visualization tool, designed for use on Mac, Windows, and Linux in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas. It offers flexible high quality rendering and a powerful plugin architecture. -
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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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BIOVIA COSMO-RS
Dassault Systèmes
BIOVIA COSMO-RS is a comprehensive toolbox for modeling and predicting fluid phase properties, enabling chemical engineers, chemists, formulation engineers, and materials scientists to research and develop new solutions faster and more efficiently than with test and experimentation alone, thus accelerating innovation and reducing costs. COSMO-RS simulations are based on a sound scientific theory, which ensures robust and reliable predictions over the whole range of chemistry in the liquid state. The first-principle approach allows for predictions of new, not yet synthesized compounds, reaching beyond the known chemical space. BIOVIA’s COSMO team consists of the original inventors of COSMO-RS, assuring timely support and prime expertise to help solve even the most challenging problems in solution thermodynamics. Key benefits include a robust scientific foundation combining quantum chemistry and thermodynamics to ensure accuracy and reliability. -
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ChemCopilot
ChemCopilot
ChemCopilot is an AI-native chemical formulation and product lifecycle management platform designed to transform how scientists, engineers, and R&D teams design, test, optimize, and manage chemical products and processes by combining advanced artificial intelligence with domain-specific chemistry knowledge, regulatory data, simulation capabilities, and real-time insights. It automates validation of product labels, ingredient restrictions, and safety data sheets against global compliance frameworks, eliminating disconnected spreadsheets and manual review while providing audit trails and real-time alerts to support regulatory adherence. ChemCopilot accelerates innovation by simulating chemical reactions, molecular interactions, and process workflows to predict formulation performance and outcomes that traditional general-purpose tools cannot provide, and it integrates real-time data from laboratory and industrial systems to drive data-driven decisions. -
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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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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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BIOVIA TURBOMOLE
Dassault Systèmes
BIOVIA TURBOMOLE is a high-performance quantum chemistry software package designed for ab initio electronic structure calculations across molecules, clusters, periodic systems, and solutions. Developed initially by the University of Karlsruhe and Forschungszentrum Karlsruhe GmbH, and now maintained by TURBOMOLE GmbH, it offers a comprehensive suite of computational methods, including density functional theory (DFT), Møller–Plesset perturbation theory, coupled-cluster techniques, and GW-Bethe–Salpeter methods. It excels in delivering accurate predictions for chemical reactions, spectroscopy, and optical device simulations, with features like reaction path optimizations, transition state searches, and solvation effects modeled using COSMO-RS. Spectroscopic capabilities encompass IR, Raman, VCD, UV-Vis, and vibronic spectra, while optical property simulations benefit from advanced spin-orbit coupling methods and relativistic all-electron calculations. -
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Schrödinger
Schrödinger
Transform drug discovery and materials research with advanced molecular modeling. Our physics-based computational platform integrates differentiated solutions for predictive modeling, data analytics, and collaboration to enable rapid exploration of chemical space. Our platform is deployed by industry leaders worldwide for drug discovery, as well as for materials science in fields as diverse as aerospace, energy, semiconductors, and electronics displays. The platform powers our own drug discovery efforts, from target identification to hit discovery to lead optimization. It also drives our research collaborations to develop novel medicines for critical public health needs. With more than 150 Ph.D. scientists on our team, we invest heavily in R&D. We’ve published over 400 peer-reviewed papers that demonstrate the strength of our physics-based approaches, and we’re continually pushing the limits of computer modeling. -
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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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Albert
Albert Invent
Meet Albert, the end-to-end platform that’s digitalizing materials science for the age of AI. From molecular design to industrial production, we've lived the challenges of chemical innovation. Albert is built and implemented by industry veterans to meet the real-world needs of chemists, for today's challenges and tomorrow's innovations. Break down the silos in your R&D processes with Albert’s end-to-end platform. By combining ELN, LIMS, AI/ML, automated SDS generation, and other capabilities, Albert creates a unified flow of knowledge throughout R&D that enables innovation. Equip every scientist in your organization with the power of AI. Albert's specialized AI is trained like a chemist to optimize formulations and accelerate experiments, so you can get new products to market more than 50% faster. Our intuitive design and collaborative implementation, rooted in our own lab experience, ensure seamless integration into your workflows. -
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SciveraLENS
Scivera
Screen formulations for sourcing and product development. Use our 23 toxicological endpoint system to proactively identify potential issues and find safer alternatives. Understand your company’s chemical footprint. Manage compliance and certification requirements automatically. Simplify data gathering, list-screening, and chemical hazard assessments with an easy-to-understand interface. Benefit from the world’s largest Safer Chemistry Knowledge Base with more than 4,000 Verified Chemical Hazard Assessments from Scivera’s board-certified toxicologists. Build a configurable plan to fit your needs and budget. Whether you’re a supplier or a brand, feel confident submitting or receiving chemical reports with redacted information that protects intellectual property while providing necessary chemical safety information. -
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Kebotix
Kebotix
Kebotix is a technology platform company for new chemicals and materials, ushering in a new age of high-speed innovation using artificial intelligence and robotic automation. Kebotix has built the world’s first self-driving lab for materials discovery powered by AI and robotics. Kebotix is accelerating the exploration, discovery, use, and production of new molecules and materials that can solve some of the world’s most urgent problems. Bring your products to market faster with us and benefit from the leading material design technology powered by our self-driving lab. Kebotix boosts your R&D to the forefront of digitalization by providing enterprise AI solutions customized for your materials discovery. We help you bring better products to market faster with automated learning from each iteration of the predict-produce-prove cycle. -
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CrowdChem
CrowdChem
The CrowdChem Data Platform is a knowledge-based platform for the chemistry field, built on independently collected data. It enables users to smoothly select raw materials and search for customers through data analysis functions and text mining. Examples include discovering combinations of new raw materials, conducting more accurate usage investigations of chemical products, and creating lists of potential customers who can use each company's products. Information can be searched from highly comprehensive data collected from patents, papers, catalogs, news articles, etc., eliminating the need to dig around for necessary data. Users can select raw materials and customers on the platform by combining machine learning and natural language processing technology, allowing for raw material selection, customer search, competitive analysis, and more. -
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BIOVIA
Dassault Systèmes
BIOVIA solutions create an unmatched scientific management environment that can help science-based organizations create and connect biological, chemical and material innovations to improve the way we live. The industry-leading BIOVIA portfolio is focused on integrating the diversity of science, experimental processes and information requirements end-to-end across research, development, QA/QC and manufacturing. Capabilities over the areas of Scientific Informatics, Molecular Modeling/Simulation, Data Science, Laboratory Informatics, Formulation Design, BioPharma Quality & Compliance and Manufacturing Analytics. BIOVIA is committed to enhancing and speeding innovation, increasing productivity, improving quality and compliance, reducing costs and accelerating product development for customers in multiple industries. Manage and connect scientific innovation processes and information across the product lifecycle. -
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MolPad
MolPad
MolPad integrates an interactive chemistry sketcher into any online learning platform. Build open questions about molecular structure and organic chemistry that go beyond just recognizing the right answer. Discover how MolPad can enrich online chemistry education by providing a low code environment for creating dynamic content and smart assessment. With MolPad, we have developed several solutions for interactive and intuitive drawing of structural formulas, enabling the student to practice with topics like chemical naming, functional groups, and Lewis structures in a digital environment. By providing smart feedback based on specific errors, the student can gain more insight than with multiple choice questions. -
22
TWAICE
TWAICE Technologies
With our battery analytics platform we provide cutting-edge battery analytics solutions to monitor, analyze, and optimize batteries. Range of machine learning methods and battery domain-specific algorithms are leveraged to ensure results in any scenario. API to smoothly integrate into third-party applications (e.g., fleet management). Replace guesswork, lab experiments, and manual data management with virtual testing and automated lab data management. Replace guesswork and lab experiments by virtually testing battery cells with the model library. Leverage data management software solutions to manage your lab data. Optimize your development based on field data analytics. Replace guesswork and lab experiments by virtually testing battery cells with the battery model library. The TWAICE battery model library provides access to numerous high-fidelity electrical, thermal, and aging battery cell models of the latest lithium-ion battery cells on the market. -
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Citrine
Citrine Informatics
The platform is a combination of cutting-edge AI tools and smart data management infrastructure, made easy to use via intuitive user interfaces and kept safe with industry standard security protocols, deployed securely through the cloud. The Citrine Platform can ingest, structure, and store the full context of materials and chemicals development data from procurement through to processing and characterization. Avoid redundant experiments and quickly find relevant data sets. The Citrine Platform has AI capabilities to help your teams find high performing materials faster. AI models predict materials performance given processing, composition, and synthesis data. These models suggest which experiments to run next to hit your targets. The Citrine Platform keeps your data, domain knowledge, and models safe through rigorous safeguards. We maintain ISO27001 certification and documentation. -
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InfoChem
DeepMatter
As part of the DeepMatter Group we continue to supply our platforms for Synthesis & Reaction Prediction, Information Extraction and Cheminformatics as well as DigitalGlassware®, the innovative cloud-based digital chemistry platform from DeepMatter™, that brings recordability, reproducibility and shareability to your lab at every stage of the discovery process, from planning your reaction to analyzing the outcome. We continue to work side-by-side with our clients and users developing cutting-edge software solutions to boost chemical research and inspire scientific workflows. DeepMatter has a differentiated portfolio of products that accelerate and optimize the hypothesis, design, and synthesis process. These products enable new compounds such as pharmaceuticals, agrichemicals, and performance chemicals to get to market faster.DigitalGlassware transforms your chemistry into code to improve your productivity in your laboratory. -
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Atinary SDLabs Platform
Atinary
Atinary's Self-Driving Labs (SDLabs) platform is an AI and machine learning solution designed to digitize and automate R&D workflows, enabling traditional laboratories to transition from manual experiments to autonomous experimentation. It facilitates the design and optimization of experiments through a closed-loop system that integrates AI-driven hypotheses, predictions, and decisions. Key features include multi-objective optimization, database management, workflow orchestration, and real-time data analytics. Users can define experiments with constraints, allow the ML algorithms to decide on subsequent iterations, run experiments (with or without robotic assistance), analyze data, and retrain models with new data, thereby accelerating the discovery of better, cheaper, and greener products. Atinary's proprietary algorithms, such as Emmental for non-linear constrained optimization, SeMOpt for transfer learning in Bayesian optimization, and Falcon. -
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Reaxys
Elsevier
Reaxys is a web-based tool developed by Elsevier for retrieving information about chemical compounds and data from published literature, including journals and patents. The platform provides access to chemical compounds, reactions, properties, related bibliographic data, substance data with synthesis planning information, and experimental procedures from selected journals and patents. Launched in 2009 as the successor to the CrossFire databases, Reaxys was designed to offer research chemists access to current and historical information in organic, inorganic, and organometallic chemistry through an intuitive interface. The platform covers over 200 years of chemistry, abstracted from thousands of journal titles, books, and patents. Its content includes data from selected journals and chemistry patents, focusing on entries that have a chemical structure, are supported by experimental facts, and have credible citations. -
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Khimera
Kintech Laboratory
Khimera is used to calculate the kinetic parameters of microscopic processes, thermodynamic and transport properties of substances and their mixtures in gases, plasmas and gas-solid phases boundary. The primary users are researchers and engineers, involved in kinetic model development as well as thermodynamic and kinetic modeling for chemical engineering, combustion, catalysis, metallurgy, and microelectronics areas. Khimera ideally fits the needs of multi-scale modeling providing the link between fundamental molecular properties of individual molecules and mesoscale ensemble-averaged characteristics of the reactive medium: thermodynamic and transport properties as well as rates of chemical reactions. All the models can use the results of quantum-chemical simulations as an input, thus providing the possibility to recover properties without any experimental input from the user side. -
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ChemSketch
ACD/Labs
Comprehensive molecular structure drawing and naming. Draw chemical structures and communicate your science. -
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Ansys Chemkin-Pro
Ansys
Ansys Chemkin-Pro is the industry leader for modeling complex, chemically reacting systems. It has been extensively validated in numerous chemistry applications and is well known for its extremely fast simulation time. Today’s energy standards call for high yields, efficiency and quality with minimal byproduct or waste. Ansys Chemkin-Pro is a chemical kinetics simulator that models idealized reacting flows and provides insight into results before production testing. Relying on testing alone for verifying chemical processes is prohibitive, given today’s shortened design cycles. Effective simulation is critical for cost-effective designs and gets your product to market faster. Mitsuo Koshi is a world-renowned chemical kineticist who also happens to be an avid fireworks fan. He is responsible for judging prestigious fireworks competitions across Japan. Every year, firework displays become grander and more fantastic, but this is paired with increased emissions. -
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BIOVIA CISPro
Dassault Systèmes
BIOVIA CISPro enables organizations to maintain a listing of all the chemicals and materials in each facility at the container level, keep track of where they are in real-time and monitor usage. An unlimited number of material classes can be tracked, including reference standards, with multiple security layers. Inventories for individual business units can be maintained independently, yet managed collectively under the same company account. CISPro delivers all the necessary tools to accurately track and report chemicals and supplies including controlled substances while meeting safety and regulatory requirements, including barcode labeling, remote inventory control and Safety Data Sheet (SDS) management. Reports are easy to generate, allowing chemicals to be listed by location, vendor, name, CAS#, formula, etc. Most importantly, hazard information is always easy to access during an emergency. -
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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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PhysChem Suite
ACD/Labs
Calculate physicochemical properties such as aqueous solubility, boiling point, logD, logP, pKa, Sigma, and other molecular descriptors for organic compounds, from chemical structure. -
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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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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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iChemistry
Intersolia
Since 1999, we’ve been providing our customers with the market’s most complete chemical management solution, developed in collaboration with our customers and our market-leading experts. iChemistry is our cloud-based solution for the end users in the chemical management supply chain. Our software helps you manage environmental, health, and safety performance, ensure compliance, minimize risk, and improve profitability. Create and distribute safety sheets so that you can identify risks, prevent accidents, and reduce workplace hazards. Comply with government requirements such as REACH or GHS. Become more sustainable by working proactively to reduce hazardous chemicals. Increase efficiency and control, so that you can free up more time and resources. With iChemistry, you also get access to our integrated SDS service that has one of Europe’s largest databases for safety data sheets. All of our SDS are digitized, which means that you get instant access to all essential information.Starting Price: Free -
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alvaBuilder
Alvascience
alvaBuilder is a no-code de novo molecular design software for generating novel chemical structures that satisfy user-defined structural, physicochemical, and modeling constraints. It enables the creation of new molecules starting from scratch or by evolving existing structures using fragment-based and rule-driven approaches. alvaBuilder integrates seamlessly with QSAR/QSPR workflows, allowing users to guide molecule generation using predictive models, descriptor ranges, and property targets. The software supports medicinal chemistry, lead optimization, and virtual screening tasks by efficiently exploring chemical space while maintaining chemical feasibility and interpretability. alvaBuilder is designed for research and industrial applications where transparent, controllable, and reproducible molecular generation is required. -
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BIOVIA COSMOtherm
Dassault Systèmes
BIOVIA COSMOtherm is an advanced COSMO-RS implementation that combines quantum chemistry and thermodynamics to predict thermodynamic properties of liquids. It calculates the chemical potential of molecules in pure or mixed liquids across variable temperatures, enabling the prediction of properties such as solubility, partitioning, vapor pressure, and phase diagrams. Unlike other methods, COSMOtherm applies thermodynamically consistent equations to predict properties as functions of concentration and temperature. Key features include the ability to predict solubility of liquids, solids, and gases; activity coefficients; two-phase partitioning (e.g., LogP); phase behavior; vapor pressures; free energy of solvation; pKa; energy of transfer to liquid-liquid interfaces; micelle and membrane partitioning; and interfacial tension. COSMOtherm offers an easy-to-use graphical interface and a command-line version for seamless integration into existing workflows. -
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QSimulate
QSimulate
QSimulate offers a suite of quantum simulation platforms that leverage quantum mechanics to solve complex, industrial-scale problems in life sciences and materials science. The QSP Life platform provides unique quantum-powered methods for drug discovery and optimization, enabling first-of-a-kind quantum simulations of ligand-protein interactions applicable throughout the computational drug discovery process. The QUELO platform performs hybrid quantum/classical free energy calculations, offering users the ability to run relative free energy calculations using the free energy perturbation (FEP) approach. Additionally, QSimulate's technology enables groundbreaking advances in quantum mechanics/molecular mechanics (QM/MM) simulations for large protein modeling. For materials science, the QSP Materials platform democratizes quantum mechanical simulations, allowing experimentalists to automate complex workflows without the need for specialization. -
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NMR Predictors
ACD/Labs
Predict 1D and 2D NMR spectra from structures. From experimental design to data interpretation, NMR predictors can significantly speed up your workflow. Use this software to: - Predict a complete set of 1D and 2D NMR spectra, for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure - Calculate chemical shifts and coupling constants in seconds - Train the algorithms with in-house data to improve accuracy for novel chemical space -
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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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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. -
42
VISCOchem
VISCO
VISCO Enterprise Resource Planning (ERP) Software is specifically designed for chemical importers and wholesale distributors. Powerful yet easy to use, VISCO ERP Software helps chemical importers and distributors improve their inventory visibility at the lot level, track landed costs, manage documents, and guarantee that their material meets customer's specific requirements. VISCO ERP Software integrated well with QuickBooks for accounting.Starting Price: $125 per month -
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EcoOnline
EcoOnline
Through a comprehensive platform, EcoOnline offers all the modules that a company needs to create safe, compliant and efficient workplaces. The functionally rich integrated platform ensures real-time decision support and EHS analytics, drive efficiency, whilst safeguarding your workforce, customers, and company reputation. With EcoOnline’s digital solutions, following safety management best practices is easy, effective and even inspiring. Use our mobile app to engage employees and build a lasting safety culture. The most user-friendly chemical safety software on the market that gives control back to employees who manage chemical safety. Take control of your SDS Management, Risk Assessments and Chemical Reporting. EcoOnline's Environmental Reporting Software modules allow you and your organization to track and reduce organizational emissions, optimize raw material usage and automate and schedule regular reports. -
44
CADSIM Plus
Aurel Systems
CADSIM Plus is a chemical process simulation software that combines a first-principles dynamic simulator with a full-featured Computer Assisted Drawing (CAD) front-end in one package. It performs precise heat and material balances for any chemical process and can develop complex dynamic simulations with control logic and batch operations. The software includes a comprehensive set of generic process modules and offers optional module libraries for various applications. CADSIM Plus supports any level of drawing complexity, from simple block diagrams to detailed engineering drawings, and allows exporting drawings to AutoCAD and other standard CAD programs. Its 'electronic flowsheet' runtime simulation mode interface enables interactive and animated simulation tools, where users can change conditions while the simulated process is running. Applications of CADSIM Plus include process design, troubleshooting, prediction of future process conditions, and solutions to dynamic control. -
45
COMSOL Multiphysics
Comsol Group
Simulate real-world designs, devices, and processes with multiphysics software from COMSOL. General-purpose simulation software based on advanced numerical methods. Fully coupled multiphysics and single-physics modeling capabilities. Complete modeling workflow, from geometry to postprocessing. User-friendly tools for building and deploying simulation apps. The COMSOL Multiphysics® software brings a user interface and experience that is always the same, regardless of engineering application and physics phenomena. Add-on modules provide specialized functionality for electromagnetics, structural mechanics, acoustics, fluid flow, heat transfer, and chemical engineering. Choose from a list of LiveLink™ products to interface directly with CAD and other third-party software. Deploy simulation applications with COMSOL Compiler™ and COMSOL Server™. Create physics-based models and simulation applications with this software platform. -
46
ChemOne
YASH Technologies
Chemical companies are witnessing transformational shifts in their business landscape with margin pressures, changes in how their customers want to use and pay for their products, and the need for strategic agility to shrink cycle/lead times in response to market dynamics. In the Chemical industry, only frictionless processes, 100% plant availability, and maximum reliability can ensure competitiveness. As a leading SAP Partner, YASH’s SAP Centre of Excellence leverages technology and flexible business models to drive innovation and value throughout your chemical enterprise. Optimize the entire process from procurement, manufacturing to sales, distribution and financial accounting. Provides access to a seamless and safe transaction procedure. Pre-built apps and build custom reports that comply with statutory and regulatory norms. Monitor formulae in real-time to account for input variability and reduce control cost. -
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NEMS Chemical
NEMS
NEMS Chemicals is a hassle-free solution for managing HOCNF (Harmonized Offshore Chemical Notification Format) documentation. It's a cloud-based service, which means you don't need to install any software. All you need is a modern web browser to access it. By using NEMS Chemicals, oil and gas operators can reduce their workload when it comes to preparing discharge applications and reports. Chemical suppliers will also benefit from the solution, as it simplifies the process of HOCNF documentation and registration. NEMS Chemicals is developed and operated by NEMS and our KPD (Chemical Product Data) center. NEMS Chemicals is used for the environmental management of offshore chemicals. NEMS Chemicals is designed to register information on chemical products and their substances. This includes physical properties, hazard labeling, and eco-toxicological properties. The tool has the possibility to print out complete HOCNF reports. -
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Knowde
Knowde
Knowde is a vertical AI and software platform purpose-built for the chemical, ingredient, and polymer industry. It provides a clean, structured data foundation by automatically harmonizing supplier and product data (e.g., material specifications, regulatory, performance metadata) that powers downstream tools such as ERP, CRM, AI, ecommerce, and master data systems. On top of that data layer sits the Knowde Customer Experience Platform, a turnkey solution allowing chemical suppliers to operate branded, B2B digital storefronts integrated with product catalogs, search, sampling, quoting, and content. In parallel, Knowde hosts a marketplace where buyers can search, compare, sample, quote, and purchase from 8,000+ supplier-owned storefronts across over 230,000 ingredients, polymers, and raw materials worldwide, all with technical documentation, supplier insights, and procurement tooling. -
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IPA can also be used for analysis of small-scale experiments that generate gene and chemical lists. IPA allows searches for targeted information on genes, proteins, chemicals, and drugs, and building of interactive models of experimental systems. Data analysis and search capabilities help in understanding the significance of data, specific targets, or candidate biomarkers in the context of larger biological or chemical systems. The software is backed by the Ingenuity Knowledge Base of highly structured, detail-rich biological and chemical findings. Learn more about QIAGEN Ingenuity Pathway Analysis (IPA). Comparison Analysis determines the most significant pathways, upstream regulators, diseases, biological functions, and more, across time points, dose, or other conditions.
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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.
