Product

Summary

The Compular product provides simulation and analysis to predict material properties based on intuitive design principles, state-of-the-art methods and high user flexibility. Until now, those advanced capabilities have been limited to academic research projects. Compular unleashes the power of computational chemistry to everyone. From inexperienced to advanced users.

Client references

“More important than generating molecular dynamics simulations is bridging the gap between simulations and experimental findings. Compular’s analysis tools close this gap in a new revolutionary way.”

Compular’s molecular dynamic simulations have helped us screening electrolytes for our LNMO-based batteries. These simulations will pave the way to finding the perfect electrolyte for each application.

Right now: Try our beta product

Although we are hard at work creating the world’s most advanced and intuitive material property prediction software, we can’t wait to let users try it out right away. Therefore, we offer a beta version of the full product to selected customers.

With the beta version, you can specify systems of interest, and gain a selected number of analysis properties. Those properties include diffusion coefficients, ionic conductivity, transport/transference numbers, structural dynamics and reactions, and many more. Reach out to us for a full disclosure of the scope of the current offering.

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How it works (the simple version)

Step one

Specify input data

As a beta-user, you get access to the web-application. It’s as simple as logging in with your given credentials and you are in! You just input the compositions of the system you wish to analyze, together with boundary conditions such as temperature, density and ensemble-type.

Step two

Automatic simulation and analysis

With a click of a button, the job is initiated and the real magic happens. Everything from geometry creation, simulations using suitable force fields and analysis of the simulations happens in the background.

Step three

Analysis results and visualisations

Once the job is finished (which varies depending on the system), you get to view the results relevant for your specific system. The results are shown in a suggested appropriate format ranging from tables, bar graphs, plotted charts and molecules visualization. Those results are also exportable in PDF- or JSON-format.

How it works (the detailed version)

Step one

Setting up the simulations

The user simply specifies the system composition, the physical conditions and the target properties to be predicted. Based on this information the software automatically selects simulation package, level of theory and suitable simulation parameters, and sets up the full simulation case, saving time and eliminating the need for computational expertise. This is possible because we carefully validate new features for different classes of materials before launching them.

Step two

Generating starting geometries

Crystalline structures are generated by repeating a unit cell and adding optional defects at a fraction of sites. Amorphous systems are generated by randomizing a starting geometry and relaxing it until atoms are not unreasonably close given the material composition and density. Composites and liquid/solid systems are generated by combining separately generated regions. The user just needs to give the minimum needed information for our system builder to do the rest.

Step three

Running the simulations

Step four

Analysing the data

Step five

Visualising the results

Application areas

Although Compular’s solution is mostly used within battery material development today, the opportunities are really endless. Below we highlight just a few. Reach out to us if you wish to know what we can do in the area of your interest!

Batteries

Fuel cells

Metals and alloys

Pharma

Electronics

Specialty chemicals

Product benefits

Traditional R&D practices within material development have (until now) been characterized by trial-and-error-based working methods. Without an increased understanding of what compositions are the most promising, the R&D process becomes increasingly limited. This leads to high costs in salaries, equipment and materials; longer time to reach optimal compositions; and overall a more difficult path to reach the best products. Combining existing methods with Compular’s product, customers gain a more focused, resource-efficient and faster way to create competitive products.