Chemistry-MD - Materials Square

From Modeling to MD Simulation

Intuitive structure modeling

You can produce even a complex structure easily through a user-friendly and free 3D graphic interface.

Diverse visualization option

Diverse visualization options allow you to present key features of the structure and to deeply understand of its features.


LAMMPS for MD simulation is provided with fully optimized various pre/post-processing modules.

Reactive forcefield

Currently, MatSQ provides reactive forcefield as a default. The other MD potentials will be supported in the future.

Cloud-Based Web Environment

Cloud computing resource

You can instantly use optimal computing resources for your simulation without complicated processes.

Pay only based on usage

Just start simulation and pay only as much as you used. We also have unlimited computing plan for students and heavy users.

MD Modules

What kind of data do you need?

Basically, the relevant structural information in the static state can be obtained mainly from the nanoscale, and various simulations such as glass transition temperature, dielectric constant, solubility parameter can be performed.

Glass Transition Temperature & Coefficient of Thermal Expansion

You can check the thermal properties of the polymer.

To get thermal properties in MatSQ ⇢


You can obtain the average viscosity from the equilibrium molecular dynamics calculation.

To get viscosity in MatSQ ⇢

Hildebrand Solubility Parameter

You can calculate the solubility parameters of the polymer. Find the solubility parameter by changing the number of polymers in amorphous cell.

To get solubility parameter in MatSQ ⇢

Elastic Properties

You can check the elastic properties of the polymer. The various modulus will be calculated.

To get elastic properties in MatSQ ⇢

Dielectric Constant

You can get the dielectric constants depending on the temperature.

To get dielectric constant in MatSQ ⇢


Pay Only for Computing Resources

Pay only for using the cloud servers for your simulation.
Currently we also offer two discount options, unlimited computing subscription plan 'Unlimited Plan' and bundle package 'Atom Pack'.

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$0.25 per core hour
Simulation Tips

Guides for simulation beginners

We provide module tips for our users. Follow the detailed guides to start simulation in MatSQ.

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MatSQ Simulation Tip

Polymer MD Modeling
2021-07-20 09:55:19

Polymer is a widely utilized material in modern industry. So many new polymers are synthesized all around the world. We need to experiment to find out the synthesized polymer is served for the desired purpose. Researchers spend much time conducting numerous analyzes on considerable amounts of samples during the process. Several trials and errors occur also.
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MatSQ Simulation Tip

Glass Transition Temperature
2021-08-31 10:29:46

According to the temperature, the polymer can have a hard and brittle ‘Glassy state’ or soft and flexible ‘Rubbery state.’ The temperature at which the phase transition occurs is called ‘Glass transition temperature, Tg.’ The glass transition temperature only can be applied to amorphous and semi-crystalline polymers. We can predict information about which polymer will exhibit mechanical properties at a specific temperature through the glass transition temperature.
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MatSQ Simulation Tip

Dielectric Constant
2021-09-28 09:01:25

Insulating materials which become polarized when an external electric field is applied are called dielectric materials. In particular, some polymers can also be classified as dielectric materials.
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